4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid

C13H17NO3S — CID 88528825

IUPAC4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid
SMILESCC(=O)N(CCC(C)C(=O)O)Sc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(13(16)17)8-9-14(11(2)15)18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyCMVAGHGHKCLLAM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.65
Rot. Bonds6

About 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid

4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid (PubChem CID 88528825) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid
PubChem CID88528825
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid
SMILESCC(=O)N(CCC(C)C(=O)O)Sc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(13(16)17)8-9-14(11(2)15)18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyCMVAGHGHKCLLAM-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid (CID 88528825) is 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid is CC(=O)N(CCC(C)C(=O)O)Sc1ccccc1.
What is the InChIKey of 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid?
The InChIKey is CMVAGHGHKCLLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(13(16)17)8-9-14(11(2)15)18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid?
4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(phenylsulfanyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 88528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).