4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid

C13H18ClNO2S — CID 63035545

IUPAC4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H18ClNO2S/c1-2-8-15-11(13(16)17)7-9-18-12-6-4-3-5-10(12)14/h3-6,11,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyHAQJARGUNRQKDS-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.28
Rot. Bonds8

About 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid

4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid (PubChem CID 63035545) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
PubChem CID63035545
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H18ClNO2S/c1-2-8-15-11(13(16)17)7-9-18-12-6-4-3-5-10(12)14/h3-6,11,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyHAQJARGUNRQKDS-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
CID 62582624
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
N-[2-(2-chlorophenyl)sulfanylethyl]butan-1-amine
CID 62583171
1-(2-chlorophenyl)sulfanyl-4-methyl-N-propylpentan-2-amine
CID 66141176
2-[[[2-(2-chlorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
CID 65223556
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid (CID 63035545) is 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid is CCCNC(CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is HAQJARGUNRQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-8-15-11(13(16)17)7-9-18-12-6-4-3-5-10(12)14/h3-6,11,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid has a molecular weight of 287.81 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 63035545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).