2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid

C15H20ClNO3S — CID 65219946

IUPAC2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)11(15(19)20)9-17-14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRAJAIRUOOCBERI-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.30
Rot. Bonds8

About 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid

2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65219946) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
PubChem CID65219946
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)11(15(19)20)9-17-14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRAJAIRUOOCBERI-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
3-(2-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500451
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
3-(2-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103712971
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid (CID 65219946) is 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is RAJAIRUOOCBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(2)11(15(19)20)9-17-14(18)7-8-21-13-6-4-3-5-12(13)16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid?
2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)sulfanylpropanoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).