(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C34H30ClNO7 — CID 178074757

About (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 178074757) has the molecular formula C34H30ClNO7 and a molecular weight of 600.07 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 178074757
• Molecular Formula: C34H30ClNO7
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.17
• IUPAC Name: (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3ccc4ccc(=O)oc4c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
• InChI: InChI=1S/C34H30ClNO7/c1-21-25(8-5-9-27(21)23-6-3-2-4-7-23)20-42-32-16-30(26(15-28(32)35)17-36-29(18-37)34(39)40)41-19-22-10-11-24-12-13-33(38)43-31(24)14-22/h2-16,29,36-37H,17-20H2,1H3,(H,39,40)/t29-/m0/s1
• InChIKey: RQLWFMVELCWICN-LJAQVGFWSA-N
• XLogP: 6.11
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 178074757) is (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3ccc4ccc(=O)oc4c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1.

What is the InChIKey of (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is RQLWFMVELCWICN-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30ClNO7/c1-21-25(8-5-9-27(21)23-6-3-2-4-7-23)20-42-32-16-30(26(15-28(32)35)17-36-29(18-37)34(39)40)41-19-22-10-11-24-12-13-33(38)43-31(24)14-22/h2-16,29,36-37H,17-20H2,1H3,(H,39,40)/t29-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 600.07 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 178074757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).