4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid

C13H18ClNO2S — CID 63035233

IUPAC4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO2S/c1-2-7-15-12(13(16)17)6-8-18-11-5-3-4-10(14)9-11/h3-5,9,12,15H,2,6-8H2,1H3,(H,16,17)
InChIKeyDKMKFEMJQFFYPV-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.28
Rot. Bonds8

About 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid

4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid (PubChem CID 63035233) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
PubChem CID63035233
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO2S/c1-2-7-15-12(13(16)17)6-8-18-11-5-3-4-10(14)9-11/h3-5,9,12,15H,2,6-8H2,1H3,(H,16,17)
InChIKeyDKMKFEMJQFFYPV-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

methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035545
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280
2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
CID 43631975
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)butanamide
CID 63035769
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid (CID 63035233) is 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid is CCCNC(CCSc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is DKMKFEMJQFFYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-7-15-12(13(16)17)6-8-18-11-5-3-4-10(14)9-11/h3-5,9,12,15H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid?
4-(3-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-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 63035233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).