(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid

C12H17NO2S — CID 10610048

IUPAC(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid
SMILESCc1cccc(SCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-9-4-2-5-10(8-9)16-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyIGLUMGLMRMKLJE-NSHDSACASA-N
MW239.34 g/mol
LogP2.28
Rot. Bonds6

About (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid

(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid (PubChem CID 10610048) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid
PubChem CID10610048
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid
SMILESCc1cccc(SCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-9-4-2-5-10(8-9)16-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyIGLUMGLMRMKLJE-NSHDSACASA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 193613
H-D-Cys(Bzl)-OH
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4-(3,5-Dimethylbenzylthio)-2-aminobutanoic acid
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4-(3-Fluorobenzylthio)-2-aminobutanoic acid
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2-Amino-4-(2-methyl-benzylsulfanyl)-butyric acid
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E-2-Amino-4-[3-(4-methylsulfanyl-phenyl)-allyl]-pentanedioic acid
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2-Amino-3-(benzylsulfanyl)propanoic acid
CID 220175
2-Amino-3-[(2-phenylethyl)sulfanyl]propanoic acid
CID 20244796
S-Benzyl-L-penicillamine
CID 3246108
S-p-Methylbenzyl-L-cysteine
CID 13994756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid (CID 10610048) is (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid is Cc1cccc(SCCC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid?
The InChIKey is IGLUMGLMRMKLJE-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-2-5-10(8-9)16-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid?
(2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(3-methylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 10610048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).