3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid

C19H20N2O5 — CID 10405961

IUPAC3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid
SMILESCC(C)c1ccc(N(CC(=O)O)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12(2)13-6-8-16(9-7-13)21(11-17(22)23)19(26)20-15-5-3-4-14(10-15)18(24)25/h3-10,12H,11H2,1-2H3,(H,20,26)(H,22,23)(H,24,25)
InChIKeyBIBRYTIESOKQJJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.63
Rot. Bonds6

About 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid

3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid (PubChem CID 10405961) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid
PubChem CID10405961
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid
SMILESCC(C)c1ccc(N(CC(=O)O)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12(2)13-6-8-16(9-7-13)21(11-17(22)23)19(26)20-15-5-3-4-14(10-15)18(24)25/h3-10,12H,11H2,1-2H3,(H,20,26)(H,22,23)(H,24,25)
InChIKeyBIBRYTIESOKQJJ-UHFFFAOYSA-N
XLogP3.63
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-[(3-bromophenyl)carbamoyl]anilino]acetic acid
CID 61191509
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
2-(N-acetyl-4-propan-2-ylanilino)-N-phenylacetamide
CID 113169827
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948
3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 78973685
3-[(2-methoxy-5-propan-2-ylbenzoyl)amino]benzoic acid
CID 84613778
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid (CID 10405961) is 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid is CC(C)c1ccc(N(CC(=O)O)C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid?
The InChIKey is BIBRYTIESOKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(2)13-6-8-16(9-7-13)21(11-17(22)23)19(26)20-15-5-3-4-14(10-15)18(24)25/h3-10,12H,11H2,1-2H3,(H,20,26)(H,22,23)(H,24,25).
What are the key properties of 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid?
3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 10405961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).