2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C23H24Cl2N2O5 — CID 118622826

IUPAC2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCC(C(N)=O)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O5/c1-2-3-17(22(26)30)27-20(13-4-8-15(24)9-5-13)21(14-6-10-16(25)11-7-14)32-18(23(27)31)12-19(28)29/h4-11,17-18,20-21H,2-3,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m0/s1
InChIKeyFUKQYQKVIHBZAZ-AHCYVFFZSA-N
MW479.36 g/mol
LogP4.13
Rot. Bonds8

About 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 118622826) has the molecular formula C23H24Cl2N2O5 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID118622826
Molecular FormulaC23H24Cl2N2O5
Molecular Weight479.36 g/mol
Exact Mass478.11
IUPAC Name2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCCCC(C(N)=O)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O5/c1-2-3-17(22(26)30)27-20(13-4-8-15(24)9-5-13)21(14-6-10-16(25)11-7-14)32-18(23(27)31)12-19(28)29/h4-11,17-18,20-21H,2-3,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m0/s1
InChIKeyFUKQYQKVIHBZAZ-AHCYVFFZSA-N
XLogP4.13
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyanobutyl]-3-oxomorpholin-2-yl]acetic acid
CID 90357687
2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-formamidobutyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-formamidobutyl)-3-oxomorpholin-2-yl]acetic acid
CID 161461071
2-[(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-formamidobutyl]-3-oxomorpholin-2-yl]acetic acid
CID 118632030
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-4-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89478319
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 162217890
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid
CID 90357858

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 118622826) is 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CCCC(C(N)=O)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is FUKQYQKVIHBZAZ-AHCYVFFZSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5/c1-2-3-17(22(26)30)27-20(13-4-8-15(24)9-5-13)21(14-6-10-16(25)11-7-14)32-18(23(27)31)12-19(28)29/h4-11,17-18,20-21H,2-3,12H2,1H3,(H2,26,30)(H,28,29)/t17?,18-,20+,21-/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 479.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 118622826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).