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(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-(2H5)phenylpropan-2-yl]carbamoyl}propanoic acid
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ChemBase ID:
160846
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Molecular Formular:
C14H18N2O5
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Molecular Mass:
294.30312
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Monoisotopic Mass:
294.12157169
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SMILES and InChIs
SMILES:
C([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)N)C(=O)O
Canonical SMILES:
COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
InChI:
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKey:
IAOZJIPTCAWIRG-QWRGUYRKSA-N
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Cite this record
CBID:160846 http://www.chembase.cn/molecule-160846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-(2H5)phenylpropan-2-yl]carbamoyl}propanoic acid
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IUPAC Traditional name
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(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-(2H5)phenylpropan-2-yl]carbamoyl}propanoic acid
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Synonyms
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L-α-Aspartyl-L-phenylalanine 2-(Methyl-d5) Ester
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Canderel-d5
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Dipeptide-d5 Sweetener
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E 951
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Equal-d5
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Finn-d5
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L-Aspartame-d5
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NutraSweet-d5
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Pal Sweet-d5
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Palsweet Diet-d5
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Sweet Dipeptide-d5
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Zero-Cal-d5
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α-Aspartame-d5
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α-L-Aspartyl-L-phenylalanine (Methyl-d5) Ester
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α-Sweet-d5
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Aspartame-d5
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.525723
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.2199712
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LogD (pH = 7.4)
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-2.2454615
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Log P
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-2.2182105
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Molar Refractivity
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73.2182 cm3
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Polarizability
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29.16761 Å3
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Polar Surface Area
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118.72 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent