(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid

C26H27ClFN3O6 — CID 118260653

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid (PubChem CID 118260653) has the molecular formula C26H27ClFN3O6 and a molecular weight of 531.97 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
• PubChem CID: 118260653
• Molecular Formula: C26H27ClFN3O6
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.16
• IUPAC Name: (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
• SMILES: CCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CNC(=O)OC)C(=O)O)on1
• InChI: InChI=1S/C26H27ClFN3O6/c1-3-19-13-23(37-31-19)24(32)30-20(11-17(25(33)34)14-29-26(35)36-2)10-15-4-6-16(7-5-15)21-12-18(27)8-9-22(21)28/h4-9,12-13,17,20H,3,10-11,14H2,1-2H3,(H,29,35)(H,30,32)(H,33,34)/t17-,20+/m0/s1
• InChIKey: IGBXAYCVVLRWLQ-FXAWDEMLSA-N
• XLogP: 4.48
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid?

The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid (CID 118260653) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid.

What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid?

The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid is CCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CNC(=O)OC)C(=O)O)on1.

What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid?

The InChIKey is IGBXAYCVVLRWLQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H27ClFN3O6/c1-3-19-13-23(37-31-19)24(32)30-20(11-17(25(33)34)14-29-26(35)36-2)10-15-4-6-16(7-5-15)21-12-18(27)8-9-22(21)28/h4-9,12-13,17,20H,3,10-11,14H2,1-2H3,(H,29,35)(H,30,32)(H,33,34)/t17-,20+/m0/s1.

What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid?

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid has a molecular weight of 531.97 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 118260653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).