tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate

C16H26N2O2 — CID 59475149

IUPACtert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCN)Cc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18(4)14(10-11-17)12-13-8-6-5-7-9-13/h5-9,14H,10-12,17H2,1-4H3/t14-/m1/s1
InChIKeyLBOLLFZVFNAIGT-CQSZACIVSA-N
MW278.40 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 59475149) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
PubChem CID59475149
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCN)Cc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18(4)14(10-11-17)12-13-8-6-5-7-9-13/h5-9,14H,10-12,17H2,1-4H3/t14-/m1/s1
InChIKeyLBOLLFZVFNAIGT-CQSZACIVSA-N
XLogP2.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
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tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl N-[1-amino-3-(1H-pyrrol-3-yl)propan-2-yl]-N-methylcarbamate
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tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
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(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate (CID 59475149) is tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H](CCN)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate?
The InChIKey is LBOLLFZVFNAIGT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)18(4)14(10-11-17)12-13-8-6-5-7-9-13/h5-9,14H,10-12,17H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 278.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59475149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).