2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid

C17H16N2O4 — CID 730600

IUPAC2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid
SMILESO=C(CCc1ccccc1)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H16N2O4/c20-15(11-10-12-6-2-1-3-7-12)18-19-16(21)13-8-4-5-9-14(13)17(22)23/h1-9H,10-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyCSLYSZRNBSHIRK-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.78
Rot. Bonds5

About 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid

2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid (PubChem CID 730600) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid
PubChem CID730600
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid
SMILESO=C(CCc1ccccc1)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H16N2O4/c20-15(11-10-12-6-2-1-3-7-12)18-19-16(21)13-8-4-5-9-14(13)17(22)23/h1-9H,10-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyCSLYSZRNBSHIRK-UHFFFAOYSA-N
XLogP1.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phthalamic acid
CID 6957
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CID 5597903
2-Hydroxymethyl-benzoic acid hydrazide
CID 313973
3-(N'-Benzoyl-hydrazinocarbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3119455
2-((2-(2,4-Difluorophenyl)hydrazino)carbonyl)benzenecarboxylic acid
CID 1489617
2-{[2-(4-Fluorophenyl)hydrazino]carbonyl}benzenecarboxylic acid
CID 2769287
4-(Hydrazinocarbonyl)benzoic acid
CID 279437
2-{[2-(4-Hydroxybenzoyl)hydrazino]carbonyl}benzoic acid
CID 681153
4-Oxo-4-[2-(4-phenylbenzoyl)hydrazinyl]butanoic acid
CID 1787277
2-[[(2-Phenylacetyl)amino]carbamoyl]benzoic acid
CID 949048
2-{[2-(Diphenylacetyl)hydrazino]carbonyl}benzoic acid
CID 1008613
6-[(2-Benzoylhydrazino)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 4744756

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid (CID 730600) is 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid is O=C(CCc1ccccc1)NNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid?
The InChIKey is CSLYSZRNBSHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-15(11-10-12-6-2-1-3-7-12)18-19-16(21)13-8-4-5-9-14(13)17(22)23/h1-9H,10-11H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid?
2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylpropanoylamino)carbamoyl]benzoic acid is sourced from PubChem (CID 730600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).