2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid

C14H17NO6 — CID 117065479

IUPAC2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
SMILESCOCC(=O)N(c1c(C)cccc1C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWFTHOCDLKYPFJX-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.15
Rot. Bonds6

About 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid

2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid (PubChem CID 117065479) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
PubChem CID117065479
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
SMILESCOCC(=O)N(c1c(C)cccc1C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWFTHOCDLKYPFJX-UHFFFAOYSA-N
XLogP1.15
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 91747601
(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid
CID 54420795
2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid
CID 141470749
2-[[[(1S)-1-carboxyethyl]-(2-methoxyacetyl)amino]methyl]benzoic acid
CID 174834281
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid
CID 88786746
2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
CID 107112105
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
CID 60910926
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid (CID 117065479) is 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid is COCC(=O)N(c1c(C)cccc1C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The InChIKey is WFTHOCDLKYPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 117065479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).