2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C27H31N3O9 — CID 23647192

IUPAC2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C27H31N3O9/c1-3-18-14-17(15-20(29-16(2)31)24(34)28-13-7-6-10-23(32)33)11-12-21(18)30(25(35)27(38)39)22-9-5-4-8-19(22)26(36)37/h4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,36,37)(H,38,39)
InChIKeyLENUCMQPYJPVKQ-UHFFFAOYSA-N
MW541.56 g/mol
LogP2.11
Rot. Bonds13

About 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23647192) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23647192
Molecular FormulaC27H31N3O9
Molecular Weight541.56 g/mol
Exact Mass541.21
IUPAC Name2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C27H31N3O9/c1-3-18-14-17(15-20(29-16(2)31)24(34)28-13-7-6-10-23(32)33)11-12-21(18)30(25(35)27(38)39)22-9-5-4-8-19(22)26(36)37/h4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,36,37)(H,38,39)
InChIKeyLENUCMQPYJPVKQ-UHFFFAOYSA-N
XLogP2.11
TPSA190.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23647192) is 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is LENUCMQPYJPVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O9/c1-3-18-14-17(15-20(29-16(2)31)24(34)28-13-7-6-10-23(32)33)11-12-21(18)30(25(35)27(38)39)22-9-5-4-8-19(22)26(36)37/h4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,36,37)(H,38,39).
What are the key properties of 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 541.56 g/mol, XLogP of 2.11, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-(4-carboxybutylamino)-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23647192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).