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(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
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ChemBase ID:
200141
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Molecular Formular:
C15H30N2O3
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Molecular Mass:
286.4103
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Monoisotopic Mass:
286.22564283
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SMILES and InChIs
SMILES:
C(=O)(N[C@H](C(=O)O)C(CC)C)NC(CCCC(C)C)C
Canonical SMILES:
CCC([C@@H](C(=O)O)NC(=O)NC(CCCC(C)C)C)C
InChI:
InChI=1S/C15H30N2O3/c1-6-11(4)13(14(18)19)17-15(20)16-12(5)9-7-8-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,19)(H2,16,17,20)/t11?,12?,13-/m0/s1
InChIKey:
SURRVFZMBMYYSO-BPCQOVAHSA-N
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Cite this record
CBID:200141 http://www.chembase.cn/molecule-200141.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
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IUPAC Traditional name
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(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
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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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4.24929
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.1068056
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LogD (pH = 7.4)
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0.3796377
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Log P
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3.3789601
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Molar Refractivity
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79.1541 cm3
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Polarizability
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31.225681 Å3
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent