(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid

C31H32N2O7 — CID 59899339

About (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid

(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid (PubChem CID 59899339) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid
• PubChem CID: 59899339
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid
• SMILES: COc1ccc(OC(=O)N([C@H](C)C(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
• InChI: InChI=1S/C31H32N2O7/c1-20(33(21(2)30(34)35)31(36)40-27-16-14-25(37-4)15-17-27)23-10-12-26(13-11-23)38-19-18-28-22(3)39-29(32-28)24-8-6-5-7-9-24/h5-17,20-21H,18-19H2,1-4H3,(H,34,35)/t20-,21+/m0/s1
• InChIKey: WBKOUNBINUZLED-LEWJYISDSA-N
• XLogP: 6.32
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid (CID 59899339) is (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid is COc1ccc(OC(=O)N([C@H](C)C(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.

What is the InChIKey of (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid?

The InChIKey is WBKOUNBINUZLED-LEWJYISDSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-20(33(21(2)30(34)35)31(36)40-27-16-14-25(37-4)15-17-27)23-10-12-26(13-11-23)38-19-18-28-22(3)39-29(32-28)24-8-6-5-7-9-24/h5-17,20-21H,18-19H2,1-4H3,(H,34,35)/t20-,21+/m0/s1.

What are the key properties of (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid?

(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid has a molecular weight of 544.60 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 59899339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).