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

C14H20ClNO2S — CID 114791793

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)10-19-9-11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIEXLQIRTFXEHAH-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.42
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid (PubChem CID 114791793) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
PubChem CID114791793
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)10-19-9-11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIEXLQIRTFXEHAH-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
CID 114791658
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid (CID 114791793) is 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is IEXLQIRTFXEHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)10-19-9-11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid?
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 301.84 g/mol, XLogP of 3.42, 8 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-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 114791793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).