2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate

C13H13NO5-2 — CID 4097016

IUPAC2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
SMILESCC(CC(=O)[O-])CC(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2
InChIKeyBFXAOFUBLOCORQ-UHFFFAOYSA-L
MW263.25 g/mol
LogP-0.85
Rot. Bonds6

About 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate

2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate (PubChem CID 4097016) has the molecular formula C13H13NO5-2 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate.

Molecular Properties

Compound Name2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
PubChem CID4097016
Molecular FormulaC13H13NO5-2
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
SMILESCC(CC(=O)[O-])CC(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2
InChIKeyBFXAOFUBLOCORQ-UHFFFAOYSA-L
XLogP-0.85
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504
2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7127508
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
sodium 2-acetamidobenzoate
CID 23702638
4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
CID 4050066
2-[(4-amino-3-methylbutanoyl)amino]-N,N-dimethylbenzamide
CID 81075404
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
CID 45089232
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylbutanamide
CID 24702530

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate?
The IUPAC name of 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate (CID 4097016) is 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate.
What is the SMILES notation for 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate?
The canonical SMILES for 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate is CC(CC(=O)[O-])CC(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate?
The InChIKey is BFXAOFUBLOCORQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2.
What are the key properties of 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate?
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate has a molecular weight of 263.25 g/mol, XLogP of -0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate is sourced from PubChem (CID 4097016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).