5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid

C14H17NO7 — CID 2725638

IUPAC5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1ccc(NC(=O)CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C14H17NO7/c1-21-6-7-22-11-3-2-9(8-10(11)14(19)20)15-12(16)4-5-13(17)18/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRDUQAZRPHUXWRV-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.21
Rot. Bonds9

About 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid

5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid (PubChem CID 2725638) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid
PubChem CID2725638
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1ccc(NC(=O)CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C14H17NO7/c1-21-6-7-22-11-3-2-9(8-10(11)14(19)20)15-12(16)4-5-13(17)18/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRDUQAZRPHUXWRV-UHFFFAOYSA-N
XLogP1.21
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
N-[4-(2-methoxyethoxy)-3-propanoylphenyl]acetamide
CID 165355459
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
CID 31471787
4-(4-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-oxobutanamide
CID 32518368
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187377
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
N-[3-acetyl-4-[2-(2-methylphenoxy)ethoxy]phenyl]butanamide
CID 52891638

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid (CID 2725638) is 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid is COCCOc1ccc(NC(=O)CCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid?
The InChIKey is RDUQAZRPHUXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-21-6-7-22-11-3-2-9(8-10(11)14(19)20)15-12(16)4-5-13(17)18/h2-3,8H,4-7H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid?
5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxypropanoylamino)-2-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 2725638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).