2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

C15H15N3O5S — CID 119199433

IUPAC2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H15N3O5S/c1-3-15(2,14(20)21)17-12(19)11-8-24-13(16-11)9-5-4-6-10(7-9)18(22)23/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPQNRZAOSJUGWEN-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 119199433) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID119199433
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H15N3O5S/c1-3-15(2,14(20)21)17-12(19)11-8-24-13(16-11)9-5-4-6-10(7-9)18(22)23/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPQNRZAOSJUGWEN-UHFFFAOYSA-N
XLogP2.70
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119173091
N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119523625
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 119199433) is 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is PQNRZAOSJUGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-3-15(2,14(20)21)17-12(19)11-8-24-13(16-11)9-5-4-6-10(7-9)18(22)23/h4-8H,3H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 349.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119199433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).