3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid

C13H17NO3S — CID 66136028

IUPAC3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-9(8-12(15)16)18-10(2)13(17)14-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRUPIFHSQBDRWRK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.61
Rot. Bonds6

About 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid

3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid (PubChem CID 66136028) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid
PubChem CID66136028
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-9(8-12(15)16)18-10(2)13(17)14-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRUPIFHSQBDRWRK-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-N-phenylpropanamide
CID 124595607
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
(2R)-2-amino-N-phenylpropanamide
CID 10607114
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606

Frequently Asked Questions

What is the IUPAC name of 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid (CID 66136028) is 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid is CC(CC(=O)O)SC(C)C(=O)Nc1ccccc1.
What is the InChIKey of 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid?
The InChIKey is RUPIFHSQBDRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(8-12(15)16)18-10(2)13(17)14-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid?
3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 66136028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).