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

C27H30ClFN2O5 — CID 118259120

IUPACethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1
InChIInChI=1S/C27H30ClFN2O5/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/h6-11,14-15,19,22H,4-5,12-13,16H2,1-3H3,(H,30,32)/t19-,22+/m0/s1
InChIKeyHGQKHNBSYOXEIE-SIKLNZKXSA-N
MW517.00 g/mol
LogP5.25
Rot. Bonds12

About ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-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 (PubChem CID 118259120) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate
PubChem CID118259120
Molecular FormulaC27H30ClFN2O5
Molecular Weight517.00 g/mol
Exact Mass516.18
IUPAC Nameethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1
InChIInChI=1S/C27H30ClFN2O5/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/h6-11,14-15,19,22H,4-5,12-13,16H2,1-3H3,(H,30,32)/t19-,22+/m0/s1
InChIKeyHGQKHNBSYOXEIE-SIKLNZKXSA-N
XLogP5.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate (CID 118259120) is ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate is CCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1.
What is the InChIKey of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate?
The InChIKey is HGQKHNBSYOXEIE-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/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/h6-11,14-15,19,22H,4-5,12-13,16H2,1-3H3,(H,30,32)/t19-,22+/m0/s1.
What are the key properties of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-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 has a molecular weight of 517.00 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate is sourced from PubChem (CID 118259120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).