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105931-66-6 molecular structure
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2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

ChemBase ID: 130963
Molecular Formular: C17H23N3O4
Molecular Mass: 333.38222
Monoisotopic Mass: 333.16885623
SMILES and InChIs

SMILES:
CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)N
Canonical SMILES:
OC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)C
InChI:
InChI=1S/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)
InChIKey:
GMGWOTQMUKYZIE-UHFFFAOYSA-N

Cite this record

CBID:130963 http://www.chembase.cn/molecule-130963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
IUPAC Traditional name
2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Synonyms
D-Ala-Pro-Phe
CAS Number
105931-66-6
PubChem SID
162225241
PubChem CID
13453444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A2166 external link Add to cart Please log in.
Data Source Data ID
PubChem 13453444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7157674  H Acceptors
H Donor LogD (pH = 5.5) -1.9888816 
LogD (pH = 7.4) -2.0594733  Log P -1.9871943 
Molar Refractivity 87.4002 cm3 Polarizability 34.350582 Å3
Polar Surface Area 112.73 Å2 Rotatable Bonds
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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