(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid

C33H34ClFN2O7 — CID 130447064

About (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 130447064) has the molecular formula C33H34ClFN2O7 and a molecular weight of 625.09 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 130447064
• Molecular Formula: C33H34ClFN2O7
• Molecular Weight: 625.09 g/mol
• Exact Mass: 624.20
• IUPAC Name: (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCOC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OCc2ccc(OC)cc2)no1)C(=O)O
• InChI: InChI=1S/C33H34ClFN2O7/c1-4-42-20-33(2,32(39)40)18-25(15-21-5-9-23(10-6-21)27-16-24(34)11-14-28(27)35)36-31(38)29-17-30(37-44-29)43-19-22-7-12-26(41-3)13-8-22/h5-14,16-17,25H,4,15,18-20H2,1-3H3,(H,36,38)(H,39,40)/t25-,33+/m1/s1
• InChIKey: LHYFPZDRZIRXBQ-HPMVVLTCSA-N
• XLogP: 6.58
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.09
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid (CID 130447064) is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid is CCOC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OCc2ccc(OC)cc2)no1)C(=O)O.

What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is LHYFPZDRZIRXBQ-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H34ClFN2O7/c1-4-42-20-33(2,32(39)40)18-25(15-21-5-9-23(10-6-21)27-16-24(34)11-14-28(27)35)36-31(38)29-17-30(37-44-29)43-19-22-7-12-26(41-3)13-8-22/h5-14,16-17,25H,4,15,18-20H2,1-3H3,(H,36,38)(H,39,40)/t25-,33+/m1/s1.

What are the key properties of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 625.09 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 130447064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).