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

C37H41BrN2O10 — CID 159769441

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

ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid (PubChem CID 159769441) has the molecular formula C37H41BrN2O10 and a molecular weight of 753.64 g/mol. Its IUPAC name is ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
• PubChem CID: 159769441
• Molecular Formula: C37H41BrN2O10
• Molecular Weight: 753.64 g/mol
• Exact Mass: 752.19
• IUPAC Name: ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
• SMILES: CCOC(=O)CC(=O)C(C)Br.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)cc1
• InChI: InChI=1S/C30H30N2O7.C7H11BrO3/c1-20(32(19-28(33)34)30(35)39-25-14-12-24(36-3)13-15-25)23-10-7-11-26(18-23)37-17-16-27-21(2)38-29(31-27)22-8-5-4-6-9-22;1-3-11-7(10)4-6(9)5(2)8/h4-15,18,20H,16-17,19H2,1-3H3,(H,33,34);5H,3-4H2,1-2H3/t20-;/m0./s1
• InChIKey: NFXSJFMQOXWZLG-BDQAORGHSA-N
• XLogP: 7.22
• TPSA: 154.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid (CID 159769441) is ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid.

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

The canonical SMILES for ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid is CCOC(=O)CC(=O)C(C)Br.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)cc1.

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

The InChIKey is NFXSJFMQOXWZLG-BDQAORGHSA-N. The full InChI is InChI=1S/C30H30N2O7.C7H11BrO3/c1-20(32(19-28(33)34)30(35)39-25-14-12-24(36-3)13-15-25)23-10-7-11-26(18-23)37-17-16-27-21(2)38-29(31-27)22-8-5-4-6-9-22;1-3-11-7(10)4-6(9)5(2)8/h4-15,18,20H,16-17,19H2,1-3H3,(H,33,34);5H,3-4H2,1-2H3/t20-;/m0./s1.

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

ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid has a molecular weight of 753.64 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-bromo-3-oxopentanoate;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid is sourced from PubChem (CID 159769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).