(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid

C19H22N2O5S — CID 119243865

IUPAC(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
SMILESCc1ccc(N(CCC(=O)N[C@H](C)C(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-8-10-16(11-9-14)21(13-12-18(22)20-15(2)19(23)24)27(25,26)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeyBTGZNPJBBDULGM-OAHLLOKOSA-N
MW390.46 g/mol
LogP2.17
Rot. Bonds8

About (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid

(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid (PubChem CID 119243865) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
PubChem CID119243865
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
SMILESCc1ccc(N(CCC(=O)N[C@H](C)C(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-8-10-16(11-9-14)21(13-12-18(22)20-15(2)19(23)24)27(25,26)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeyBTGZNPJBBDULGM-OAHLLOKOSA-N
XLogP2.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic 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

2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(methylamino)propyl]propanamide
CID 120827257
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508722
2-[N-(benzenesulfonyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 2248872
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323
3-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119433473
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2251303
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 134030637
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2577985
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 51345314

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid (CID 119243865) is (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid is Cc1ccc(N(CCC(=O)N[C@H](C)C(=O)O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid?
The InChIKey is BTGZNPJBBDULGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-8-10-16(11-9-14)21(13-12-18(22)20-15(2)19(23)24)27(25,26)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid?
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid is sourced from PubChem (CID 119243865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).