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

C28H27Cl2NO4 — CID 86282738

IUPAC(2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO4/c1-2-6-23(28(33)34)31-25(19-9-13-21(29)14-10-19)26(20-11-15-22(30)16-12-20)35-24(27(31)32)17-18-7-4-3-5-8-18/h3-5,7-16,23-26H,2,6,17H2,1H3,(H,33,34)/t23?,24-,25+,26-/m0/s1
InChIKeySCIHNVZRVLKGMQ-VGPBXHGJSA-N
MW512.43 g/mol
LogP6.50
Rot. Bonds8

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

(2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid (PubChem CID 86282738) has the molecular formula C28H27Cl2NO4 and a molecular weight of 512.43 g/mol. Its IUPAC name is (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid
PubChem CID86282738
Molecular FormulaC28H27Cl2NO4
Molecular Weight512.43 g/mol
Exact Mass511.13
IUPAC Name(2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2NO4/c1-2-6-23(28(33)34)31-25(19-9-13-21(29)14-10-19)26(20-11-15-22(30)16-12-20)35-24(27(31)32)17-18-7-4-3-5-8-18/h3-5,7-16,23-26H,2,6,17H2,1H3,(H,33,34)/t23?,24-,25+,26-/m0/s1
InChIKeySCIHNVZRVLKGMQ-VGPBXHGJSA-N
XLogP6.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid (CID 86282738) is (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is SCIHNVZRVLKGMQ-VGPBXHGJSA-N. The full InChI is InChI=1S/C28H27Cl2NO4/c1-2-6-23(28(33)34)31-25(19-9-13-21(29)14-10-19)26(20-11-15-22(30)16-12-20)35-24(27(31)32)17-18-7-4-3-5-8-18/h3-5,7-16,23-26H,2,6,17H2,1H3,(H,33,34)/t23?,24-,25+,26-/m0/s1.
What are the key properties of (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 512.43 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-3-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 86282738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).