(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

C28H26Cl2FNO4 — CID 86282600

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FNO4/c1-2-4-23(28(34)35)32-25(18-7-11-20(29)12-8-18)26(19-9-13-21(30)14-10-19)36-24(27(32)33)16-17-5-3-6-22(31)15-17/h3,5-15,23-26H,2,4,16H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/s1
InChIKeyWDHFWCFVVPABNM-VGPBXHGJSA-N
MW530.42 g/mol
LogP6.64
Rot. Bonds8

About (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 86282600) has the molecular formula C28H26Cl2FNO4 and a molecular weight of 530.42 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID86282600
Molecular FormulaC28H26Cl2FNO4
Molecular Weight530.42 g/mol
Exact Mass529.12
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FNO4/c1-2-4-23(28(34)35)32-25(18-7-11-20(29)12-8-18)26(19-9-13-21(30)14-10-19)36-24(27(32)33)16-17-5-3-6-22(31)15-17/h3,5-15,23-26H,2,4,16H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/s1
InChIKeyWDHFWCFVVPABNM-VGPBXHGJSA-N
XLogP6.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (CID 86282600) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is WDHFWCFVVPABNM-VGPBXHGJSA-N. The full InChI is InChI=1S/C28H26Cl2FNO4/c1-2-4-23(28(34)35)32-25(18-7-11-20(29)12-8-18)26(19-9-13-21(30)14-10-19)36-24(27(32)33)16-17-5-3-6-22(31)15-17/h3,5-15,23-26H,2,4,16H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 530.42 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 86282600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).