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(2S,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
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ChemBase ID:
128435
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Molecular Formular:
C14H16N2O5
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Molecular Mass:
292.28724
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Monoisotopic Mass:
292.10592162
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SMILES and InChIs
SMILES:
O[C@](C(=O)O)(C[C@H](N)C(=O)O)Cc1c[nH]c2ccccc12
Canonical SMILES:
OC(=O)[C@H](C[C@](C(=O)O)(Cc1c[nH]c2c1cccc2)O)N
InChI:
InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)/t10-,14-/m0/s1
InChIKey:
RMLYXMMBIZLGAQ-HZMBPMFUSA-N
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Cite this record
CBID:128435 http://www.chembase.cn/molecule-128435.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
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IUPAC Traditional name
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(2S,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
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Synonyms
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2-Hydroxy-2-(indol-3-ylmethyl)-4-aminoglutaric acid
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(S)-4-Hydroxy-4-(1H-indol-3-ylmethyl)-L-glutamic acid
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Monatin
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.084255
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-3.511222
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LogD (pH = 7.4)
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-5.146133
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Log P
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-2.0324674
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Molar Refractivity
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73.1551 cm3
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Polarizability
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29.774973 Å3
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Polar Surface Area
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136.64 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent