2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid

C25H29N3O9 — CID 23646561

About 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid (PubChem CID 23646561) has the molecular formula C25H29N3O9 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
• PubChem CID: 23646561
• Molecular Formula: C25H29N3O9
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)NC(C)=O
• InChI: InChI=1S/C25H29N3O9/c1-15(29)27-18(14-16-8-10-17(11-9-16)28-23(32)24(33)34)22(31)26-12-3-4-13-37-20-7-5-6-19(30)21(20)25(35)36-2/h5-11,18,30H,3-4,12-14H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,33,34)
• InChIKey: NFMSQLAKBDDECA-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?

The IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid (CID 23646561) is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid is COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)NC(C)=O.

What is the InChIKey of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?

The InChIKey is NFMSQLAKBDDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O9/c1-15(29)27-18(14-16-8-10-17(11-9-16)28-23(32)24(33)34)22(31)26-12-3-4-13-37-20-7-5-6-19(30)21(20)25(35)36-2/h5-11,18,30H,3-4,12-14H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,33,34).

What are the key properties of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid has a molecular weight of 515.52 g/mol, XLogP of 1.22, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 23646561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).