3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid

C17H18N2O3S — CID 88881280

IUPAC3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)O)cc(N(C)S)c1)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-11(12-6-4-3-5-7-12)18-16(20)13-8-14(17(21)22)10-15(9-13)19(2)23/h3-11,23H,1-2H3,(H,18,20)(H,21,22)/t11-/m1/s1
InChIKeyPOVVIOARIDSBOX-LLVKDONJSA-N
MW330.41 g/mol
LogP3.16
Rot. Bonds5

About 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid

3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid (PubChem CID 88881280) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
PubChem CID88881280
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)O)cc(N(C)S)c1)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-11(12-6-4-3-5-7-12)18-16(20)13-8-14(17(21)22)10-15(9-13)19(2)23/h3-11,23H,1-2H3,(H,18,20)(H,21,22)/t11-/m1/s1
InChIKeyPOVVIOARIDSBOX-LLVKDONJSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
CID 159120234
3-N-[(2S)-1-[[(2R,3S)-3-hydroxy-1-(2-methylpropylamino)butan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(sulfanyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 88881263
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
CID 89003540
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
3,5-dimethoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 2557457
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid (CID 88881280) is 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid is C[C@@H](NC(=O)c1cc(C(=O)O)cc(N(C)S)c1)c1ccccc1.
What is the InChIKey of 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
The InChIKey is POVVIOARIDSBOX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(12-6-4-3-5-7-12)18-16(20)13-8-14(17(21)22)10-15(9-13)19(2)23/h3-11,23H,1-2H3,(H,18,20)(H,21,22)/t11-/m1/s1.
What are the key properties of 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid?
3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 88881280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).