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164265953 molecular structure
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(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride

ChemBase ID: 210043
Molecular Formular: C20H28ClN3O6
Molecular Mass: 441.90582
Monoisotopic Mass: 441.16666331
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)[C@H](Cc1ccccc1)N.Cl
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N.Cl
InChI:
InChI=1S/C20H27N3O6.ClH/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25;/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29);1H/t15-,16-;/m0./s1
InChIKey:
AJVAZIMODNJRKC-MOGJOVFKSA-N

Cite this record

CBID:210043 http://www.chembase.cn/molecule-210043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride
IUPAC Traditional name
(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)pentanedioic acid hydrochloride
PubChem SID
164265953
PubChem CID
24747632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24747632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1784024  H Acceptors
H Donor LogD (pH = 5.5) -3.7756672 
LogD (pH = 7.4) -5.550983  Log P -2.6383038 
Molar Refractivity 103.2016 cm3 Polarizability 40.447983 Å3
Polar Surface Area 150.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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