3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid

C14H19NO5S — CID 122066462

IUPAC3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid
SMILESCCC(CS(=O)(=O)c1ccccc1)NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-11(15-13(16)10(2)14(17)18)9-21(19,20)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXKDGNTWLXXBIDE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.08
Rot. Bonds7

About 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid

3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066462) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122066462
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid
SMILESCCC(CS(=O)(=O)c1ccccc1)NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-11(15-13(16)10(2)14(17)18)9-21(19,20)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXKDGNTWLXXBIDE-UHFFFAOYSA-N
XLogP1.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 97096225
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
(2R)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)butan-2-amine
CID 97240294
1-(benzenesulfonyl)propan-2-amine
CID 62917209
N-[1-(benzenesulfonyl)butan-2-yl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 167914289
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid (CID 122066462) is 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid is CCC(CS(=O)(=O)c1ccccc1)NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XKDGNTWLXXBIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-11(15-13(16)10(2)14(17)18)9-21(19,20)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid?
3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).