2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid

C17H17NO5 — CID 123353160

IUPAC2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(O)O
InChIInChI=1S/C17H17NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14,17,22-23H,10H2,(H,18,19)(H,20,21)
InChIKeyRBXBELFWXJMKFZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.04
Rot. Bonds6

About 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid

2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid (PubChem CID 123353160) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
PubChem CID123353160
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(O)O
InChIInChI=1S/C17H17NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14,17,22-23H,10H2,(H,18,19)(H,20,21)
InChIKeyRBXBELFWXJMKFZ-UHFFFAOYSA-N
XLogP1.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(1,1-dihydroxy-3-phenylpropan-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

2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-2-fluorophenyl]benzoic acid
CID 71073713
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
2-[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoic acid
CID 71073546
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
4-methyl-5-[(3-methyl-1-phenylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 146143201
sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
2-amino-3-benzamido-4-phenylbutanoic acid
CID 12502888
CID 66717184
CID 66717184
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid (CID 123353160) is 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(O)O.
What is the InChIKey of 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid?
The InChIKey is RBXBELFWXJMKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-9,14,17,22-23H,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid?
2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 123353160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).