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

C14H17NO6 — CID 99937667

IUPAC2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid
SMILESCOCC(=O)N(c1c(C)cccc1C(=O)O)[C@H](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)/t9-/m1/s1
InChIKeyWFTHOCDLKYPFJX-SECBINFHSA-N
MW295.29 g/mol
LogP1.15
Rot. Bonds6

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

2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid (PubChem CID 99937667) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid
PubChem CID99937667
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid
SMILESCOCC(=O)N(c1c(C)cccc1C(=O)O)[C@H](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)/t9-/m1/s1
InChIKeyWFTHOCDLKYPFJX-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid (CID 99937667) is 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid is COCC(=O)N(c1c(C)cccc1C(=O)O)[C@H](C)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
The InChIKey is WFTHOCDLKYPFJX-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid?
2-[[(1R)-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-[[(1R)-1-carboxyethyl]-(2-methoxyacetyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 99937667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).