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

C14H18ClNO3S — CID 80538017

IUPAC4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(14(18)19)7-8-16-13(17)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySFFBOEBZOZEBBH-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.05
Rot. Bonds7

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

4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid (PubChem CID 80538017) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
PubChem CID80538017
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(14(18)19)7-8-16-13(17)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySFFBOEBZOZEBBH-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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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107299870
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
CID 106107383
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2-phenoxyethyl)propanamide
CID 27758314
2-(4-chlorophenyl)sulfanyl-N-[2-(N-methylanilino)ethyl]propanamide
CID 132652946
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 99999958
2-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 134029703

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid (CID 80538017) is 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid is CC(CCNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The InChIKey is SFFBOEBZOZEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(14(18)19)7-8-16-13(17)10(2)20-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-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 4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80538017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).