3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid

C18H19NO3S — CID 15670155

IUPAC3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(CS)Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-12-15(18(21)22)8-5-9-16(12)19-17(20)14(11-23)10-13-6-3-2-4-7-13/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyGRAAJNJFAQTWNY-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.42
Rot. Bonds6

About 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid

3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid (PubChem CID 15670155) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
PubChem CID15670155
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(CS)Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-12-15(18(21)22)8-5-9-16(12)19-17(20)14(11-23)10-13-6-3-2-4-7-13/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyGRAAJNJFAQTWNY-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
dimethylcarbamoyl 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoate
CID 15670281
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid (CID 15670155) is 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)C(CS)Cc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid?
The InChIKey is GRAAJNJFAQTWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-15(18(21)22)8-5-9-16(12)19-17(20)14(11-23)10-13-6-3-2-4-7-13/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid?
3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 15670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).