(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C26H28FN3O5 — CID 67362073

IUPAC(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2F)n1
InChIInChI=1S/C26H28FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-/m0/s1
InChIKeyCSUKZNUHAPIXJI-IBGZPJMESA-N
MW481.52 g/mol
LogP4.26
Rot. Bonds9

About (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 67362073) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID67362073
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2F)n1
InChIInChI=1S/C26H28FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-/m0/s1
InChIKeyCSUKZNUHAPIXJI-IBGZPJMESA-N
XLogP4.26
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 67362073) is (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC(=O)C(C)(C)C)n(-c2ccccc2F)n1.
What is the InChIKey of (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is CSUKZNUHAPIXJI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 481.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(3,3-dimethyl-2-oxobutoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 67362073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).