2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid

C15H17NO7 — CID 139595940

IUPAC2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid
SMILESCOC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLOLLBQOBGKUVRA-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.06
Rot. Bonds6

About 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid

2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid (PubChem CID 139595940) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid
PubChem CID139595940
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid
SMILESCOC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLOLLBQOBGKUVRA-UHFFFAOYSA-N
XLogP1.06
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid (CID 139595940) is 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid is COC(=O)C(C)N(C(=O)CC(=O)O)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid?
The InChIKey is LOLLBQOBGKUVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid?
2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid has a molecular weight of 323.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyacetyl)-(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 139595940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).