(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C26H25ClF3N3O6 — CID 66768291

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H25ClF3N3O6/c1-3-39-20-9-5-8-18(27)17(20)13-33-12-14(2)23(36)22(24(33)37)32-25(38)31-19(11-21(34)35)15-6-4-7-16(10-15)26(28,29)30/h4-10,12,19,36H,3,11,13H2,1-2H3,(H,34,35)(H2,31,32,38)/t19-/m0/s1
InChIKeyAJMNLAPUAHVYIR-IBGZPJMESA-N
MW567.95 g/mol
LogP5.32
Rot. Bonds9

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 66768291) has the molecular formula C26H25ClF3N3O6 and a molecular weight of 567.95 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID66768291
Molecular FormulaC26H25ClF3N3O6
Molecular Weight567.95 g/mol
Exact Mass567.14
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H25ClF3N3O6/c1-3-39-20-9-5-8-18(27)17(20)13-33-12-14(2)23(36)22(24(33)37)32-25(38)31-19(11-21(34)35)15-6-4-7-16(10-15)26(28,29)30/h4-10,12,19,36H,3,11,13H2,1-2H3,(H,34,35)(H2,31,32,38)/t19-/m0/s1
InChIKeyAJMNLAPUAHVYIR-IBGZPJMESA-N
XLogP5.32
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.95
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 66768291) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is CCOc1cccc(Cl)c1Cn1cc(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is AJMNLAPUAHVYIR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25ClF3N3O6/c1-3-39-20-9-5-8-18(27)17(20)13-33-12-14(2)23(36)22(24(33)37)32-25(38)31-19(11-21(34)35)15-6-4-7-16(10-15)26(28,29)30/h4-10,12,19,36H,3,11,13H2,1-2H3,(H,34,35)(H2,31,32,38)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 567.95 g/mol, XLogP of 5.32, 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-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 66768291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).