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

C26H30FN3O5 — CID 67362057

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1
InChIInChI=1S/C26H30FN3O5/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/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22+/m0/s1
InChIKeyPUJVTKSRQZHCAT-SIKLNZKXSA-N
MW483.54 g/mol
LogP4.05
Rot. Bonds9

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

(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 67362057) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID67362057
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1
InChIInChI=1S/C26H30FN3O5/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/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22+/m0/s1
InChIKeyPUJVTKSRQZHCAT-SIKLNZKXSA-N
XLogP4.05
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996993
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 23648003
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{methyl[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11995665
(3R,5S)-6-[(3-{[(3-ethoxyphenyl)methyl](methyl)carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11995667
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996369
(3R,5S)-6-{[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996370
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996371
(3R,5S)-6-{[1-(4-fluorophenyl)-3-({[3-(methoxymethyl)phenyl]methyl}carbamoyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996524
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[(2-phenylethyl)carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996683
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996839
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996842

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 67362057) is (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@@H](O)C(C)(C)C)n(-c2ccccc2F)n1.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is PUJVTKSRQZHCAT-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H30FN3O5/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/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22+/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 67362057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).