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tert-butyl N-(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropyl)carbamate
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ChemBase ID:
43812
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Molecular Formular:
C13H26N2O5
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Molecular Mass:
290.35594
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Monoisotopic Mass:
290.18417194
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SMILES and InChIs
SMILES:
C(=O)(NCC(CNC(=O)OC(C)(C)C)O)OC(C)(C)C
Canonical SMILES:
OC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H26N2O5/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18)
InChIKey:
ZQIPILTVJGFFID-UHFFFAOYSA-N
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Cite this record
CBID:43812 http://www.chembase.cn/molecule-43812.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropyl)carbamate
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IUPAC Traditional name
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tert-butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate
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Synonyms
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tert-Butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate
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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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14.082291
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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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0.93141717
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LogD (pH = 7.4)
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0.93141705
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Log P
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0.93141717
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Molar Refractivity
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73.5771 cm3
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Polarizability
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29.190125 Å3
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Polar Surface Area
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96.89 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent