3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid

C15H19N3O3 — CID 103116907

IUPAC3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-9(2)11(15(20)21)8-16-14(19)13-10-6-4-5-7-12(10)18(3)17-13/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKEDIPBHOBOJQDI-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.66
Rot. Bonds5

About 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid (PubChem CID 103116907) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid
PubChem CID103116907
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)c1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-9(2)11(15(20)21)8-16-14(19)13-10-6-4-5-7-12(10)18(3)17-13/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKEDIPBHOBOJQDI-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloropropyl)-1-methylindazole-3-carboxamide
CID 103122559
2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103117045
3-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116476
N-[2-(2-hydroxypropylamino)ethyl]-1-methylindazole-3-carboxamide
CID 103121080
N-(2-hydroxy-3-methoxypropyl)-1-methylindazole-3-carboxamide
CID 103120182
3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116350
N-(2-chloroethyl)-1-methylindazole-3-carboxamide
CID 103119713
N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide
CID 103122780
(2S)-2-[(1-methylindazole-3-carbonyl)amino]pentanoic acid
CID 107564755
6-[(1-methylindazole-3-carbonyl)amino]hexanoic acid
CID 103116333
2-[(1H-indazole-3-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220058
(2R)-4-amino-2-[(1-methylindazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid (CID 103116907) is 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)c1nn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid?
The InChIKey is KEDIPBHOBOJQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9(2)11(15(20)21)8-16-14(19)13-10-6-4-5-7-12(10)18(3)17-13/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 103116907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).