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

C14H20ClNO2S — CID 62647548

IUPAC4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)7-9-19-12-6-4-5-11(15)10-12/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyCIAOAEPUXBVVLT-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.67
Rot. Bonds8

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

4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid (PubChem CID 62647548) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
PubChem CID62647548
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)7-9-19-12-6-4-5-11(15)10-12/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyCIAOAEPUXBVVLT-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
CID 63465674
ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
5-(3-chlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807484
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
5-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 62805542
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid (CID 62647548) is 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCSc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is CIAOAEPUXBVVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-8-16-14(2,13(17)18)7-9-19-12-6-4-5-11(15)10-12/h4-6,10,16H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid?
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 301.84 g/mol, XLogP of 3.67, 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-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 62647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).