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13254-07-4 molecular structure
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(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid

ChemBase ID: 795709
Molecular Formular: C23H28N2O5
Molecular Mass: 412.47882
Monoisotopic Mass: 412.19982201
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)OCc1ccccc1)O
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,20-/m0/s1
InChIKey:
ARWIWKBRNYMFJM-VDGAXYAQSA-N

Cite this record

CBID:795709 http://www.chembase.cn/molecule-795709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
Synonyms
(S)-2-((2S,3S)-2-(((Benzyloxy)carbonyl)aMino)-3-MethylpentanaMido)-3-phenylpropanoic acid
CAS Number
13254-07-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O202 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O202 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9202151  H Acceptors
H Donor LogD (pH = 5.5) 2.4495542 
LogD (pH = 7.4) 0.83274055  Log P 4.035771 
Molar Refractivity 111.6903 cm3 Polarizability 43.808968 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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