3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid

C12H13NO6 — CID 61327665

IUPAC3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)COCC(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIWENXFRGVAYUCA-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.73
Rot. Bonds6

About 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid

3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid (PubChem CID 61327665) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
PubChem CID61327665
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)COCC(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIWENXFRGVAYUCA-UHFFFAOYSA-N
XLogP0.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-methyl-3-(methylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 61329614
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
2-[2-[(2-methylquinolin-8-yl)amino]-2-oxoethoxy]acetic acid
CID 62954623
3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 893469

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid (CID 61327665) is 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)COCC(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is IWENXFRGVAYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid?
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 61327665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).