(2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide

C29H27N3O6 — CID 46895181

About (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide (PubChem CID 46895181) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide
• PubChem CID: 46895181
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C29H27N3O6/c1-18(33)31-25(29(36)32-24(28(30)35)14-19-8-4-2-5-9-19)17-37-21-12-13-22-23(20-10-6-3-7-11-20)16-27(34)38-26(22)15-21/h2-13,15-16,24-25H,14,17H2,1H3,(H2,30,35)(H,31,33)(H,32,36)/t24-,25-/m0/s1
• InChIKey: YPEPIECFQXXTRF-DQEYMECFSA-N
• XLogP: 2.56
• TPSA: 140.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide (CID 46895181) is (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide is CC(=O)N[C@@H](COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide?

The InChIKey is YPEPIECFQXXTRF-DQEYMECFSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-18(33)31-25(29(36)32-24(28(30)35)14-19-8-4-2-5-9-19)17-37-21-12-13-22-23(20-10-6-3-7-11-20)16-27(34)38-26(22)15-21/h2-13,15-16,24-25H,14,17H2,1H3,(H2,30,35)(H,31,33)(H,32,36)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide?

(2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide has a molecular weight of 513.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46895181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).