2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid

C14H17N3O3 — CID 103117045

IUPAC2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(14(19)20)7-8-15-13(18)12-10-5-3-4-6-11(10)17(2)16-12/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMFWKVOMZXYDFPQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.41
Rot. Bonds5

About 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid

2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid (PubChem CID 103117045) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid
PubChem CID103117045
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1nn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(14(19)20)7-8-15-13(18)12-10-5-3-4-6-11(10)17(2)16-12/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMFWKVOMZXYDFPQ-UHFFFAOYSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloroethyl)-1-methylindazole-3-carboxamide
CID 103119713
3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid
CID 103116907
N-(2-chloropropyl)-1-methylindazole-3-carboxamide
CID 103122559
N-[2-(2-hydroxypropylamino)ethyl]-1-methylindazole-3-carboxamide
CID 103121080
(2S)-2-[(1-methylindazole-3-carbonyl)amino]pentanoic acid
CID 107564755
6-[(1-methylindazole-3-carbonyl)amino]hexanoic acid
CID 103116333
N-(3-methoxypropyl)-1-methylindazole-3-carboxamide
CID 166081516
N-(3-bromopropyl)-1-methylindazole-3-carboxamide
CID 103119709
methyl 3-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121172
3-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116476
3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116350
(2R)-4-amino-2-[(1-methylindazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821571

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid (CID 103117045) is 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid is CC(CCNC(=O)c1nn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid?
The InChIKey is MFWKVOMZXYDFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(14(19)20)7-8-15-13(18)12-10-5-3-4-6-11(10)17(2)16-12/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid?
2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103117045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).