2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

C14H18ClNO3S — CID 43091873

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZRYCUODJUIAJCI-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.05
Rot. Bonds7

About 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (PubChem CID 43091873) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
PubChem CID43091873
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZRYCUODJUIAJCI-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (CID 43091873) is 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCSc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The InChIKey is ZRYCUODJUIAJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid has a molecular weight of 315.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43091873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).