3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid

C15H19NO5 — CID 82321079

IUPAC3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
SMILESCC(C)(C)C(=O)N(CCC(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-15(2,3)14(21)16(8-7-12(17)18)11-6-4-5-10(9-11)13(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRBWGMYGSJXPNLM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.24
Rot. Bonds5

About 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid

3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid (PubChem CID 82321079) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
PubChem CID82321079
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
SMILESCC(C)(C)C(=O)N(CCC(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-15(2,3)14(21)16(8-7-12(17)18)11-6-4-5-10(9-11)13(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRBWGMYGSJXPNLM-UHFFFAOYSA-N
XLogP2.24
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
3-[2-carboxyethyl(cyclopropanecarbonyl)amino]benzoic acid
CID 82321208
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559
3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321334
3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
CID 82320462
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
N-(3-aminopropyl)-2,2-dimethyl-N-(3-methylphenyl)propanamide
CID 28766915
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
N-ethyl-2,2-dimethyl-N-phenylpropanamide
CID 4127582
N-[2-(N,3-diacetylanilino)ethyl]-2,2-dimethylpropanamide
CID 113061547
3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
CID 84560964
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid (CID 82321079) is 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid is CC(C)(C)C(=O)N(CCC(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid?
The InChIKey is RBWGMYGSJXPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)14(21)16(8-7-12(17)18)11-6-4-5-10(9-11)13(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid?
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 82321079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).