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82816-76-0 molecular structure
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2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid

ChemBase ID: 131137
Molecular Formular: C25H31N3O6
Molecular Mass: 469.53014
Monoisotopic Mass: 469.22128573
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
Canonical SMILES:
OC(=O)CNC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C25H31N3O6/c1-25(2,3)34-24(33)28-20(15-18-12-8-5-9-13-18)23(32)27-19(22(31)26-16-21(29)30)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)
InChIKey:
OJBXRIGCBKNSQC-UHFFFAOYSA-N

Cite this record

CBID:131137 http://www.chembase.cn/molecule-131137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
IUPAC Traditional name
(2-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
Synonyms
Boc-Phe-Phe-Gly
CAS Number
82816-76-0
MDL Number
MFCD00057826
PubChem SID
162225415
PubChem CID
5049867

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 5049867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8293674  H Acceptors
H Donor LogD (pH = 5.5) 0.9103998 
LogD (pH = 7.4) -0.664416  Log P 2.5842366 
Molar Refractivity 124.7092 cm3 Polarizability 48.73261 Å3
Polar Surface Area 133.83 Å2 Rotatable Bonds 12 
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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