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

C19H30N2O5S — CID 101387955

IUPACtert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30N2O5S/c1-7-15(27(24,25)14-11-9-8-10-12-14)20-17(22)16(13(2)3)21-18(23)26-19(4,5)6/h8-13,15-16H,7H2,1-6H3,(H,20,22)(H,21,23)/t15?,16-/m0/s1
InChIKeyUHILHXNRMHTPLE-LYKKTTPLSA-N
MW398.53 g/mol
LogP2.86
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 101387955) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID101387955
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30N2O5S/c1-7-15(27(24,25)14-11-9-8-10-12-14)20-17(22)16(13(2)3)21-18(23)26-19(4,5)6/h8-13,15-16H,7H2,1-6H3,(H,20,22)(H,21,23)/t15?,16-/m0/s1
InChIKeyUHILHXNRMHTPLE-LYKKTTPLSA-N
XLogP2.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551
tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
CID 59806288
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164672848
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164673101
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 101387955) is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UHILHXNRMHTPLE-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-7-15(27(24,25)14-11-9-8-10-12-14)20-17(22)16(13(2)3)21-18(23)26-19(4,5)6/h8-13,15-16H,7H2,1-6H3,(H,20,22)(H,21,23)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 101387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).