(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid

C11H12N4O3 — CID 174979489

IUPAC(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid
SMILESNc1ccc2c(C(=O)C[C@H](N)C(=O)O)n[nH]c2c1
InChIInChI=1S/C11H12N4O3/c12-5-1-2-6-8(3-5)14-15-10(6)9(16)4-7(13)11(17)18/h1-3,7H,4,12-13H2,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyFYZRQUPSYQJFFD-ZETCQYMHSA-N
MW248.24 g/mol
LogP0.13
Rot. Bonds4

About (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid (PubChem CID 174979489) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid
PubChem CID174979489
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid
SMILESNc1ccc2c(C(=O)C[C@H](N)C(=O)O)n[nH]c2c1
InChIInChI=1S/C11H12N4O3/c12-5-1-2-6-8(3-5)14-15-10(6)9(16)4-7(13)11(17)18/h1-3,7H,4,12-13H2,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyFYZRQUPSYQJFFD-ZETCQYMHSA-N
XLogP0.13
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-aminophenyl)-1H-indazol-3-yl]ethanone
CID 91125991
methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate
CID 158040183
3-phenyl-1H-indazol-6-amine
CID 18616705
5-amino-N-ethyl-1H-indazole-3-carboxamide
CID 60909138
6-bromo-1H-indazole-3-carbohydrazide
CID 130118976
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778
(2R)-2-amino-3-(2H-indazol-3-yl)propanoic acid
CID 90478787
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
5-amino-N-(4-hydroxybutan-2-yl)-1H-indazole-3-carboxamide
CID 83176979
5-amino-N-[(2R)-butan-2-yl]-N-ethyl-1H-indazole-3-carboxamide
CID 94177007
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-indazole-3-carboxamide
CID 106164289
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid (CID 174979489) is (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid is Nc1ccc2c(C(=O)C[C@H](N)C(=O)O)n[nH]c2c1.
What is the InChIKey of (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid?
The InChIKey is FYZRQUPSYQJFFD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-5-1-2-6-8(3-5)14-15-10(6)9(16)4-7(13)11(17)18/h1-3,7H,4,12-13H2,(H,14,15)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 174979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).