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

C26H31N3O5 — CID 67363073

IUPAC(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-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(-c2ccccc2)n1
InChIInChI=1S/C26H31N3O5/c1-17-10-8-9-13-19(17)20(15-24(31)32)27-25(33)21-14-23(34-16-22(30)26(2,3)4)29(28-21)18-11-6-5-7-12-18/h5-14,20,22,30H,15-16H2,1-4H3,(H,27,33)(H,31,32)/t20-,22+/m0/s1
InChIKeyIZMGJDFLASKUSS-RBBKRZOGSA-N
MW465.55 g/mol
LogP3.91
Rot. Bonds9

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

(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 67363073) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID67363073
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-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(-c2ccccc2)n1
InChIInChI=1S/C26H31N3O5/c1-17-10-8-9-13-19(17)20(15-24(31)32)27-25(33)21-14-23(34-16-22(30)26(2,3)4)29(28-21)18-11-6-5-7-12-18/h5-14,20,22,30H,15-16H2,1-4H3,(H,27,33)(H,31,32)/t20-,22+/m0/s1
InChIKeyIZMGJDFLASKUSS-RBBKRZOGSA-N
XLogP3.91
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 67363073) is (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-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(-c2ccccc2)n1.
What is the InChIKey of (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is IZMGJDFLASKUSS-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-10-8-9-13-19(17)20(15-24(31)32)27-25(33)21-14-23(34-16-22(30)26(2,3)4)29(28-21)18-11-6-5-7-12-18/h5-14,20,22,30H,15-16H2,1-4H3,(H,27,33)(H,31,32)/t20-,22+/m0/s1.
What are the key properties of (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 67363073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).