3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid

C20H27N3O4 — CID 70969926

IUPAC3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-20(2,3)17(19(25)26)21-18(24)16-14-6-4-5-7-15(14)23(22-16)12-13-8-10-27-11-9-13/h4-7,13,17H,8-12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyMNPARSGNDMXREC-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.69
Rot. Bonds5

About 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid

3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid (PubChem CID 70969926) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
PubChem CID70969926
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-20(2,3)17(19(25)26)21-18(24)16-14-6-4-5-7-15(14)23(22-16)12-13-8-10-27-11-9-13/h4-7,13,17H,8-12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyMNPARSGNDMXREC-UHFFFAOYSA-N
XLogP2.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid (CID 70969926) is 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid is CC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid?
The InChIKey is MNPARSGNDMXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)17(19(25)26)21-18(24)16-14-6-4-5-7-15(14)23(22-16)12-13-8-10-27-11-9-13/h4-7,13,17H,8-12H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid?
3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70969926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).