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

C28H35N3O5 — CID 67363508

IUPAC(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1cccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@@](C)(O)C(C)(C)C)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C28H35N3O5/c1-18-11-10-14-21(19(18)2)22(16-25(32)33)29-26(34)23-15-24(36-17-28(6,35)27(3,4)5)31(30-23)20-12-8-7-9-13-20/h7-15,22,35H,16-17H2,1-6H3,(H,29,34)(H,32,33)/t22-,28+/m0/s1
InChIKeyOADCBABOCRCCDY-RBISFHTESA-N
MW493.60 g/mol
LogP4.61
Rot. Bonds9

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

(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 67363508) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
PubChem CID67363508
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1cccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@@](C)(O)C(C)(C)C)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C28H35N3O5/c1-18-11-10-14-21(19(18)2)22(16-25(32)33)29-26(34)23-15-24(36-17-28(6,35)27(3,4)5)31(30-23)20-12-8-7-9-13-20/h7-15,22,35H,16-17H2,1-6H3,(H,29,34)(H,32,33)/t22-,28+/m0/s1
InChIKeyOADCBABOCRCCDY-RBISFHTESA-N
XLogP4.61
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid (CID 67363508) is (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid is Cc1cccc([C@H](CC(=O)O)NC(=O)c2cc(OC[C@@](C)(O)C(C)(C)C)n(-c3ccccc3)n2)c1C.
What is the InChIKey of (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is OADCBABOCRCCDY-RBISFHTESA-N. The full InChI is InChI=1S/C28H35N3O5/c1-18-11-10-14-21(19(18)2)22(16-25(32)33)29-26(34)23-15-24(36-17-28(6,35)27(3,4)5)31(30-23)20-12-8-7-9-13-20/h7-15,22,35H,16-17H2,1-6H3,(H,29,34)(H,32,33)/t22-,28+/m0/s1.
What are the key properties of (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).