2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

C27H23ClF2N2O5 — CID 110077272

IUPAC2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(F)c1F)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H23ClF2N2O5/c28-20-10-4-6-17(12-20)13-32-22(33)16-37-26(25(32)18-7-2-1-3-8-18)27(36)31(15-23(34)35)14-19-9-5-11-21(29)24(19)30/h1-12,25-26H,13-16H2,(H,34,35)/t25-,26-/m1/s1
InChIKeyPSILCMGJZJYZAG-CLJLJLNGSA-N
MW528.94 g/mol
LogP4.20
Rot. Bonds8

About 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (PubChem CID 110077272) has the molecular formula C27H23ClF2N2O5 and a molecular weight of 528.94 g/mol. Its IUPAC name is 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
PubChem CID110077272
Molecular FormulaC27H23ClF2N2O5
Molecular Weight528.94 g/mol
Exact Mass528.13
IUPAC Name2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(F)c1F)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H23ClF2N2O5/c28-20-10-4-6-17(12-20)13-32-22(33)16-37-26(25(32)18-7-2-1-3-8-18)27(36)31(15-23(34)35)14-19-9-5-11-21(29)24(19)30/h1-12,25-26H,13-16H2,(H,34,35)/t25-,26-/m1/s1
InChIKeyPSILCMGJZJYZAG-CLJLJLNGSA-N
XLogP4.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110077275
2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110077273
2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165760
2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165778
(2R,3S)-4-benzyl-5-oxo-3-phenylmorpholine-2-carboxylic acid
CID 164663630
2-[benzyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165767
2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
CID 110165321
2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060184
3-[[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]-(2-phenylethyl)amino]propanoic acid
CID 110165774
2-[(2R,5S,6R)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 86281779
(3S,4R)-2-[(3-chlorophenyl)methyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110148251
2-[(2S,5R,6S)-4-benzyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 86281778

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (CID 110077272) is 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1cccc(F)c1F)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is PSILCMGJZJYZAG-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H23ClF2N2O5/c28-20-10-4-6-17(12-20)13-32-22(33)16-37-26(25(32)18-7-2-1-3-8-18)27(36)31(15-23(34)35)14-19-9-5-11-21(29)24(19)30/h1-12,25-26H,13-16H2,(H,34,35)/t25-,26-/m1/s1.
What are the key properties of 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 528.94 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110077272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).