2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid

C19H19NO6 — CID 171042124

IUPAC2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1ccccc1)c1c(CO)cccc1C(=O)O
InChIInChI=1S/C19H19NO6/c1-12(18(23)24)20(16(22)10-13-6-3-2-4-7-13)17-14(11-21)8-5-9-15(17)19(25)26/h2-9,12,21H,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVPULMZRCODYWIH-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid

2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid (PubChem CID 171042124) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid
PubChem CID171042124
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1ccccc1)c1c(CO)cccc1C(=O)O
InChIInChI=1S/C19H19NO6/c1-12(18(23)24)20(16(22)10-13-6-3-2-4-7-13)17-14(11-21)8-5-9-15(17)19(25)26/h2-9,12,21H,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVPULMZRCODYWIH-UHFFFAOYSA-N
XLogP1.93
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Methoxyacetate)-N-(2-carboxy-6-methylphenyl)-alanine (Mixture of Diastereomers)
CID 117065479
N-Acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)-amino]-N-pentyl-3-(2-hydroxyethane)phenylalaninamide
CID 9871566
Oxalyl-aryl-amino benzoic acid-based inhibitor 2
CID 11827337
2-(N-Benzylacetamido)benzoic acid
CID 2311628
2-Carboxyphenyliminodiacetic acid
CID 459325
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid
CID 10540941
N-Acetyl-4-[(carboxycarbonyl)(2-carboxyphenyl)amino]3-isopropyl-N-pentylphenylalaninamide
CID 10864326
Hirsutellic acid A
CID 11663650
2-[(Biphenyl-4-ylcarbonyl)(methyl)amino]benzoic acid
CID 11530041
2-{[4-(2-(S)-Acetylamino-2-pentylcarbamoylethyl)-phenyl]oxalylamino}benzoic Acid
CID 11733586
Oxalyl-aryl-amino benzoic acid-based inhibitor 8d
CID 23647192
2-{[2-(2-Hydroxyethyl)phenyl]oxalylamino}benzoic Acid
CID 10892825

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid (CID 171042124) is 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid is CC(C(=O)O)N(C(=O)Cc1ccccc1)c1c(CO)cccc1C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid?
The InChIKey is VPULMZRCODYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(18(23)24)20(16(22)10-13-6-3-2-4-7-13)17-14(11-21)8-5-9-15(17)19(25)26/h2-9,12,21H,10-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid?
2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl-(2-phenylacetyl)amino]-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 171042124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).