3-amino-2-(4-methylphenyl)sulfanylpropanoic acid

C10H13NO2S — CID 64695641

IUPAC3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(CN)C(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c1-7-2-4-8(5-3-7)14-9(6-11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyIVAIRSYEIHNSFV-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.50
Rot. Bonds4

About 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid

3-amino-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 64695641) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID64695641
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SC(CN)C(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c1-7-2-4-8(5-3-7)14-9(6-11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKeyIVAIRSYEIHNSFV-UHFFFAOYSA-N
XLogP1.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100527551
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
3-(3,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133245039
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid
CID 57349289
4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64695273

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid (CID 64695641) is 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid is Cc1ccc(SC(CN)C(=O)O)cc1.
What is the InChIKey of 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is IVAIRSYEIHNSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7-2-4-8(5-3-7)14-9(6-11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid?
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64695641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).