(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

C25H23ClF3N3O6 — CID 66768326

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC(F)(F)F)c2)c1O
InChIInChI=1S/C25H23ClF3N3O6/c1-14-11-32(12-16-5-2-3-8-18(16)26)23(36)21(22(14)35)31-24(37)30-19(10-20(33)34)15-6-4-7-17(9-15)38-13-25(27,28)29/h2-9,11,19,35H,10,12-13H2,1H3,(H,33,34)(H2,30,31,37)/t19-/m0/s1
InChIKeyYTHATMOGYXXFTR-IBGZPJMESA-N
MW553.92 g/mol
LogP4.84
Rot. Bonds9

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (PubChem CID 66768326) has the molecular formula C25H23ClF3N3O6 and a molecular weight of 553.92 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
PubChem CID66768326
Molecular FormulaC25H23ClF3N3O6
Molecular Weight553.92 g/mol
Exact Mass553.12
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC(F)(F)F)c2)c1O
InChIInChI=1S/C25H23ClF3N3O6/c1-14-11-32(12-16-5-2-3-8-18(16)26)23(36)21(22(14)35)31-24(37)30-19(10-20(33)34)15-6-4-7-17(9-15)38-13-25(27,28)29/h2-9,11,19,35H,10,12-13H2,1H3,(H,33,34)(H2,30,31,37)/t19-/m0/s1
InChIKeyYTHATMOGYXXFTR-IBGZPJMESA-N
XLogP4.84
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.92
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-chloro-6-fluorobenzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyric Acid
CID 25156943
Ethyl 4-{2-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2938499
(2S)-2-[5-[3-(4-tert-butylphenoxy)phenyl]-3-[2-[2-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxoimidazol-1-yl]hexanoic acid
CID 44382752
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894926
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91894927
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91894929
N-[(2-Chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894996
2,2,2-Trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855637
(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10280459
(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10281482
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 20714661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (CID 66768326) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is Cc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OCC(F)(F)F)c2)c1O.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The InChIKey is YTHATMOGYXXFTR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23ClF3N3O6/c1-14-11-32(12-16-5-2-3-8-18(16)26)23(36)21(22(14)35)31-24(37)30-19(10-20(33)34)15-6-4-7-17(9-15)38-13-25(27,28)29/h2-9,11,19,35H,10,12-13H2,1H3,(H,33,34)(H2,30,31,37)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid has a molecular weight of 553.92 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).