2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid

C19H17N3O5 — CID 87926953

IUPAC2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O5/c1-22(11-20)18(25)16(10-12-6-8-13(23)9-7-12)21-17(24)14-4-2-3-5-15(14)19(26)27/h2-9,16,23H,10H2,1H3,(H,21,24)(H,26,27)
InChIKeyNRBGYTQQBHLLDP-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.37
Rot. Bonds6

About 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid

2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid (PubChem CID 87926953) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
PubChem CID87926953
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
SMILESCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O5/c1-22(11-20)18(25)16(10-12-6-8-13(23)9-7-12)21-17(24)14-4-2-3-5-15(14)19(26)27/h2-9,16,23H,10H2,1H3,(H,21,24)(H,26,27)
InChIKeyNRBGYTQQBHLLDP-UHFFFAOYSA-N
XLogP1.37
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide
CID 87994937
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
CID 87926952
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid (CID 87926953) is 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid is CN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is NRBGYTQQBHLLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-22(11-20)18(25)16(10-12-6-8-13(23)9-7-12)21-17(24)14-4-2-3-5-15(14)19(26)27/h2-9,16,23H,10H2,1H3,(H,21,24)(H,26,27).
What are the key properties of 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid?
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 367.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 87926953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).