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4-amino-3-methylbutanoic acid; naphthalene-1,5-disulfonic acid
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ChemBase ID:
160273
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Molecular Formular:
C15H19NO8S2
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Molecular Mass:
405.44326
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Monoisotopic Mass:
405.05520857
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SMILES and InChIs
SMILES:
NCC(CC(=O)O)C.c1cc(c2c(c1)c(ccc2)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.NCC(CC(=O)O)C
InChI:
InChI=1S/C10H8O6S2.C5H11NO2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-4(3-6)2-5(7)8/h1-6H,(H,11,12,13)(H,14,15,16);4H,2-3,6H2,1H3,(H,7,8)
InChIKey:
LWTXUFTYPREJSN-UHFFFAOYSA-N
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Cite this record
CBID:160273 http://www.chembase.cn/molecule-160273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-3-methylbutanoic acid; naphthalene-1,5-disulfonic acid
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IUPAC Traditional name
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1,5-naphthalenedisulfonic acid; 4-amino-3-methylbutanoic acid
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Synonyms
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rac-2-[(1-Amino-3-methyl)butyl]aniline
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1-Amino-2-[(1-Amino-3-methyl)butyl]benzene
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2-Amino-α-(2-methylpropyl)benzenemethanamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-2.7168899
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.4282577
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LogD (pH = 7.4)
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-3.4282615
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Log P
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1.324536
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Molar Refractivity
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63.7532 cm3
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Polarizability
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27.085737 Å3
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Polar Surface Area
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108.74 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent