2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid

C23H19N3O4 — CID 58752372

IUPAC2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESN#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C23H19N3O4/c24-11-12-25-22(28)20(14-15-9-10-16-5-1-2-6-17(16)13-15)26-21(27)18-7-3-4-8-19(18)23(29)30/h1-10,13,20H,12,14H2,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1
InChIKeyURHRCIURBUXWKO-FQEVSTJZSA-N
MW401.42 g/mol
LogP2.52
Rot. Bonds7

About 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid

2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid (PubChem CID 58752372) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
PubChem CID58752372
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESN#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C23H19N3O4/c24-11-12-25-22(28)20(14-15-9-10-16-5-1-2-6-17(16)13-15)26-21(27)18-7-3-4-8-19(18)23(29)30/h1-10,13,20H,12,14H2,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1
InChIKeyURHRCIURBUXWKO-FQEVSTJZSA-N
XLogP2.52
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]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

cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
CID 87927206
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid (CID 58752372) is 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid is N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is URHRCIURBUXWKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19N3O4/c24-11-12-25-22(28)20(14-15-9-10-16-5-1-2-6-17(16)13-15)26-21(27)18-7-3-4-8-19(18)23(29)30/h1-10,13,20H,12,14H2,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid?
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 58752372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).