2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid

C13H19NO2S — CID 55143408

IUPAC2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCNC(CCSCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-10-4-3-5-11(8-10)9-17-7-6-12(14-2)13(15)16/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyLGSNMSKRASZQCK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.29
Rot. Bonds7

About 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid

2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid (PubChem CID 55143408) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
PubChem CID55143408
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCNC(CCSCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-10-4-3-5-11(8-10)9-17-7-6-12(14-2)13(15)16/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyLGSNMSKRASZQCK-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.29
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

methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63034836
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid (CID 55143408) is 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid is CNC(CCSCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is LGSNMSKRASZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-4-3-5-11(8-10)9-17-7-6-12(14-2)13(15)16/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid?
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 55143408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).