2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate

C12H11NO5-2 — CID 7784504

IUPAC2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
SMILESC[C@H](CC(=O)[O-])C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H13NO5/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1
InChIKeyQDMJNVICRPMAPM-SSDOTTSWSA-L
MW249.22 g/mol
LogP-1.24
Rot. Bonds5

About 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate

2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate (PubChem CID 7784504) has the molecular formula C12H11NO5-2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
PubChem CID7784504
Molecular FormulaC12H11NO5-2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
SMILESC[C@H](CC(=O)[O-])C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H13NO5/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1
InChIKeyQDMJNVICRPMAPM-SSDOTTSWSA-L
XLogP-1.24
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
sodium 2-acetamidobenzoate
CID 23702638
2-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7127508
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
CID 45089232
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
2-(2-bromopropanoylamino)benzamide
CID 14588064
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
N,N-dimethyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 79196582
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate?
The IUPAC name of 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate (CID 7784504) is 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate.
What is the SMILES notation for 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate?
The canonical SMILES for 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate is C[C@H](CC(=O)[O-])C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate?
The InChIKey is QDMJNVICRPMAPM-SSDOTTSWSA-L. The full InChI is InChI=1S/C12H13NO5/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-/m1/s1.
What are the key properties of 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate?
2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate has a molecular weight of 249.22 g/mol, XLogP of -1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate is sourced from PubChem (CID 7784504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).