(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

C28H34FN3O5 — CID 67363413

IUPAC(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@](C)(O)C(C)(C)C)n(-c3cccc(F)c3)n2)c(C)c1
InChIInChI=1S/C28H34FN3O5/c1-17-10-11-21(18(2)12-17)22(15-25(33)34)30-26(35)23-14-24(37-16-28(6,36)27(3,4)5)32(31-23)20-9-7-8-19(29)13-20/h7-14,22,36H,15-16H2,1-6H3,(H,30,35)(H,33,34)/t22-,28-/m0/s1
InChIKeyVIYRBOAOZRRUCG-DWACAAAGSA-N
MW511.59 g/mol
LogP4.75
Rot. Bonds9

About (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67363413) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID67363413
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@](C)(O)C(C)(C)C)n(-c3cccc(F)c3)n2)c(C)c1
InChIInChI=1S/C28H34FN3O5/c1-17-10-11-21(18(2)12-17)22(15-25(33)34)30-26(35)23-14-24(37-16-28(6,36)27(3,4)5)32(31-23)20-9-7-8-19(29)13-20/h7-14,22,36H,15-16H2,1-6H3,(H,30,35)(H,33,34)/t22-,28-/m0/s1
InChIKeyVIYRBOAOZRRUCG-DWACAAAGSA-N
XLogP4.75
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 67363413) is (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@](C)(O)C(C)(C)C)n(-c3cccc(F)c3)n2)c(C)c1.
What is the InChIKey of (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is VIYRBOAOZRRUCG-DWACAAAGSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-17-10-11-21(18(2)12-17)22(15-25(33)34)30-26(35)23-14-24(37-16-28(6,36)27(3,4)5)32(31-23)20-9-7-8-19(29)13-20/h7-14,22,36H,15-16H2,1-6H3,(H,30,35)(H,33,34)/t22-,28-/m0/s1.
What are the key properties of (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 511.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dimethylphenyl)-3-[[1-(3-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67363413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).