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42155-93-1 molecular structure
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4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic acid

ChemBase ID: 131164
Molecular Formular: C16H21N3O6
Molecular Mass: 351.35444
Monoisotopic Mass: 351.14303541
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N
Canonical SMILES:
O=C(NC(C(=O)O)Cc1ccccc1)CNC(=O)C(CCC(=O)O)N
InChI:
InChI=1S/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
InChIKey:
ZWQVYZXPYSYPJD-UHFFFAOYSA-N

Cite this record

CBID:131164 http://www.chembase.cn/molecule-131164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic acid
IUPAC Traditional name
4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic acid
Synonyms
Glu-Gly-Phe
CAS Number
42155-93-1
PubChem SID
162225442
PubChem CID
263479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 263479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.360782  H Acceptors
H Donor LogD (pH = 5.5) -4.6967206 
LogD (pH = 7.4) -6.410044  Log P -3.5139756 
Molar Refractivity 86.0076 cm3 Polarizability 33.85229 Å3
Polar Surface Area 158.82 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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