2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid

C10H12ClNO2S — CID 62647550

IUPAC2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(N)(CSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-10(12,9(13)14)6-15-8-4-2-3-7(11)5-8/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyPXILWFCLQNDWGK-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.23
Rot. Bonds4

About 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid

2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 62647550) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID62647550
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(N)(CSc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-10(12,9(13)14)6-15-8-4-2-3-7(11)5-8/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyPXILWFCLQNDWGK-UHFFFAOYSA-N
XLogP2.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpropanamide
CID 62647394
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanamide
CID 62647702
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)propan-1-ol
CID 64807962
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 55101563
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
2-(3-chlorophenyl)sulfanylpropan-2-amine
CID 117032547
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid (CID 62647550) is 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid is CC(N)(CSc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is PXILWFCLQNDWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-10(12,9(13)14)6-15-8-4-2-3-7(11)5-8/h2-5H,6,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid?
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 245.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 62647550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).