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(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanoic acid
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ChemBase ID:
102496
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Molecular Formular:
C13H15N3O3
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Molecular Mass:
261.2765
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Monoisotopic Mass:
261.11134136
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SMILES and InChIs
SMILES:
NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
Canonical SMILES:
NCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKey:
AJHCSUXXECOXOY-NSHDSACASA-N
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Cite this record
CBID:102496 http://www.chembase.cn/molecule-102496.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanoic acid
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IUPAC Traditional name
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(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanoic acid
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Synonyms
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GLY-TRP
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GLYCYL-L-TRYPTOPHAN
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CAS Number
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EC 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.816128
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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-2.1960578
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LogD (pH = 7.4)
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-2.256272
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Log P
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-2.1930501
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Molar Refractivity
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69.0063 cm3
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Polarizability
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27.980402 Å3
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Polar Surface Area
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108.21 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent