(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid

C13H14N4O5 — CID 119368722

IUPAC(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O
InChIInChI=1S/C13H14N4O5/c1-6(2)10(13(19)20)14-12(18)11-8-5-7(17(21)22)3-4-9(8)15-16-11/h3-6,10H,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t10-/m1/s1
InChIKeyPLDNWNNFQHDPMT-SNVBAGLBSA-N
MW306.28 g/mol
LogP1.31
Rot. Bonds5

About (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid

(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid (PubChem CID 119368722) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
PubChem CID119368722
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O
InChIInChI=1S/C13H14N4O5/c1-6(2)10(13(19)20)14-12(18)11-8-5-7(17(21)22)3-4-9(8)15-16-11/h3-6,10H,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t10-/m1/s1
InChIKeyPLDNWNNFQHDPMT-SNVBAGLBSA-N
XLogP1.31
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid (CID 119368722) is (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid is CC(C)[C@@H](NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid?
The InChIKey is PLDNWNNFQHDPMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-6(2)10(13(19)20)14-12(18)11-8-5-7(17(21)22)3-4-9(8)15-16-11/h3-6,10H,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid?
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid has a molecular weight of 306.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119368722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).