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

C14H15NO7 — CID 146679765

IUPAC2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C(=O)CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H15NO7/c1-7-4-3-5-9(14(21)22)12(7)15(8(2)13(19)20)10(16)6-11(17)18/h3-5,8H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZDRQUBHMSAFDDC-UHFFFAOYSA-N
MW309.27 g/mol
LogP0.97
Rot. Bonds6

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

2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid (PubChem CID 146679765) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid
PubChem CID146679765
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C(=O)CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H15NO7/c1-7-4-3-5-9(14(21)22)12(7)15(8(2)13(19)20)10(16)6-11(17)18/h3-5,8H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZDRQUBHMSAFDDC-UHFFFAOYSA-N
XLogP0.97
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid (CID 146679765) is 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N(C(=O)CC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid?
The InChIKey is ZDRQUBHMSAFDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-7-4-3-5-9(14(21)22)12(7)15(8(2)13(19)20)10(16)6-11(17)18/h3-5,8H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid?
2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid has a molecular weight of 309.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyacetyl)-(1-carboxyethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 146679765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).