ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid

C54H62Cl2F2N4O11 — CID 158509334

About ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid

ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid (PubChem CID 158509334) has the molecular formula C54H62Cl2F2N4O11 and a molecular weight of 1052.01 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid
• PubChem CID: 158509334
• Molecular Formula: C54H62Cl2F2N4O11
• Molecular Weight: 1052.01 g/mol
• Exact Mass: 1050.38
• IUPAC Name: ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid
• SMILES: CCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1.CCOC(=O)[C@H](COC)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.CCc1cc(C(=O)O)on1
• InChI: InChI=1S/C27H30ClFN2O5.C21H25ClFNO3.C6H7NO3/c1-4-21-15-25(36-31-21)26(32)30-22(13-19(16-34-3)27(33)35-5-2)12-17-6-8-18(9-7-17)23-14-20(28)10-11-24(23)29;1-3-27-21(25)16(13-26-2)11-18(24)10-14-4-6-15(7-5-14)19-12-17(22)8-9-20(19)23;1-2-4-3-5(6(8)9)10-7-4/h6-11,14-15,19,22H,4-5,12-13,16H2,1-3H3,(H,30,32);4-9,12,16,18H,3,10-11,13,24H2,1-2H3;3H,2H2,1H3,(H,8,9)/t19-,22+;16-,18+;/m00./s1
• InChIKey: HKVVSBFAXYUGIJ-DMSRNQNPSA-N
• XLogP: 10.42
• TPSA: 215.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.01
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid?

The IUPAC name of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid (CID 158509334) is ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid.

What is the SMILES notation for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid?

The canonical SMILES for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid is CCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1.CCOC(=O)[C@H](COC)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.CCc1cc(C(=O)O)on1.

What is the InChIKey of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid?

The InChIKey is HKVVSBFAXYUGIJ-DMSRNQNPSA-N. The full InChI is InChI=1S/C27H30ClFN2O5.C21H25ClFNO3.C6H7NO3/c1-4-21-15-25(36-31-21)26(32)30-22(13-19(16-34-3)27(33)35-5-2)12-17-6-8-18(9-7-17)23-14-20(28)10-11-24(23)29;1-3-27-21(25)16(13-26-2)11-18(24)10-14-4-6-15(7-5-14)19-12-17(22)8-9-20(19)23;1-2-4-3-5(6(8)9)10-7-4/h6-11,14-15,19,22H,4-5,12-13,16H2,1-3H3,(H,30,32);4-9,12,16,18H,3,10-11,13,24H2,1-2H3;3H,2H2,1H3,(H,8,9)/t19-,22+;16-,18+;/m00./s1.

What are the key properties of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid?

ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 1052.01 g/mol, XLogP of 10.42, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 158509334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).