3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid

C16H22ClNO2S — CID 114791848

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSCc1ccc(Cl)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C16H22ClNO2S/c1-2-9-18-16(15(19)20,13-5-6-13)11-21-10-12-3-7-14(17)8-4-12/h3-4,7-8,13,18H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyLWZYIYGMOFDLSV-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.81
Rot. Bonds9

About 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid

3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid (PubChem CID 114791848) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
PubChem CID114791848
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSCc1ccc(Cl)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C16H22ClNO2S/c1-2-9-18-16(15(19)20,13-5-6-13)11-21-10-12-3-7-14(17)8-4-12/h3-4,7-8,13,18H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyLWZYIYGMOFDLSV-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide
CID 114791773
3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63916296
2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107771845
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 63916722
2-cyclopropyl-3-(N,4-dimethylanilino)-2-(propylamino)propanoic acid
CID 63927007
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
CID 114791658
2-cyclopropyl-2-(propylamino)-3-pyrrolidin-1-ylpropanoic acid
CID 63907207
3-(4-chlorophenyl)sulfanyl-2-cyclopropyl-2-(ethylamino)propanamide
CID 63916885
2-cyclopropyl-2-(ethylamino)-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 63917288

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid (CID 114791848) is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid is CCCNC(CSCc1ccc(Cl)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid?
The InChIKey is LWZYIYGMOFDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-2-9-18-16(15(19)20,13-5-6-13)11-21-10-12-3-7-14(17)8-4-12/h3-4,7-8,13,18H,2,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid?
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid has a molecular weight of 327.88 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 114791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).