tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate

C16H24N2O3 — CID 14440793

IUPACtert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)13(18-15(20)21-16(3,4)5)14(19)17-12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyJJOFSTLITMFGTC-ZDUSSCGKSA-N
MW292.38 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 14440793) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID14440793
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)13(18-15(20)21-16(3,4)5)14(19)17-12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyJJOFSTLITMFGTC-ZDUSSCGKSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
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tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
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tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
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tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate (CID 14440793) is tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JJOFSTLITMFGTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)13(18-15(20)21-16(3,4)5)14(19)17-12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 14440793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).