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

C30H30N2O6 — CID 59059073

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

2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid (PubChem CID 59059073) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
• PubChem CID: 59059073
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
• SMILES: Cc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-20-9-13-26(14-10-20)38-30(35)32(19-28(33)34)21(2)23-11-15-25(16-12-23)36-18-17-27-22(3)37-29(31-27)24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,33,34)/t21-/m0/s1
• InChIKey: LSXKBVYQUWREOY-NRFANRHFSA-N
• XLogP: 6.23
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid (CID 59059073) is 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid is Cc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.

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

The InChIKey is LSXKBVYQUWREOY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-20-9-13-26(14-10-20)38-30(35)32(19-28(33)34)21(2)23-11-15-25(16-12-23)36-18-17-27-22(3)37-29(31-27)24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,33,34)/t21-/m0/s1.

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

2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid is sourced from PubChem (CID 59059073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).