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2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
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ChemBase ID:
131137
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Molecular Formular:
C25H31N3O6
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Molecular Mass:
469.53014
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Monoisotopic Mass:
469.22128573
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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
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Cite this record
CBID:131137 http://www.chembase.cn/molecule-131137.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
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IUPAC Traditional name
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(2-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.8293674
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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0.9103998
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LogD (pH = 7.4)
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-0.664416
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Log P
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2.5842366
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Molar Refractivity
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124.7092 cm3
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Polarizability
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48.73261 Å3
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Polar Surface Area
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133.83 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent