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3-(2H-1,3-benzodioxol-5-yl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
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ChemBase ID:
42654
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Molecular Formular:
C15H19NO6
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Molecular Mass:
309.31446
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Monoisotopic Mass:
309.12123733
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SMILES and InChIs
SMILES:
C(=O)(NC(CC(=O)O)c1cc2c(OCO2)cc1)OC(C)(C)C
Canonical SMILES:
OC(=O)CC(c1ccc2c(c1)OCO2)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-10(7-13(17)18)9-4-5-11-12(6-9)21-8-20-11/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey:
UOQWIQGAZKFCDC-UHFFFAOYSA-N
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Cite this record
CBID:42654 http://www.chembase.cn/molecule-42654.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2H-1,3-benzodioxol-5-yl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
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IUPAC Traditional name
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3-(2H-1,3-benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
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Synonyms
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3-(1,3-Benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)-amino]propanoic acid
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3-(1,3-benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
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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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3.9110692
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.39408043
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LogD (pH = 7.4)
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-1.2187293
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Log P
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1.9891082
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Molar Refractivity
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75.6255 cm3
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Polarizability
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30.044842 Å3
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Polar Surface Area
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94.09 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent