(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

C18H27N3O6S — CID 58845847

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27N3O6S/c1-11(2)13(19-17(25)20-14(16(23)24)18(3,4)5)15(22)21-28(26,27)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-,14+/m0/s1
InChIKeyLLOXPCRDBVKNER-UONOGXRCSA-N
MW413.50 g/mol
LogP1.31
Rot. Bonds7

About (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 58845847) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID58845847
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27N3O6S/c1-11(2)13(19-17(25)20-14(16(23)24)18(3,4)5)15(22)21-28(26,27)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-,14+/m0/s1
InChIKeyLLOXPCRDBVKNER-UONOGXRCSA-N
XLogP1.31
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
N-(benzenesulfonyl)-2,2,3-trimethylbutanamide
CID 69481639
N-(benzenesulfonyl)-2,2-dichloroacetamide
CID 3778605
methyl N-[(2S)-1-[(4-fluorophenyl)sulfonylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71878003
3-methyl-2-(2-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 110490526
2-(benzenesulfonylcarbamoylamino)-3,3-diphenylpropanamide
CID 140737179
(2S)-3,3-dimethyl-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]butanoic acid
CID 69229055
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (CID 58845847) is (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LLOXPCRDBVKNER-UONOGXRCSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-11(2)13(19-17(25)20-14(16(23)24)18(3,4)5)15(22)21-28(26,27)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,21,22)(H,23,24)(H2,19,20,25)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 413.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonamido)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58845847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).