4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid

C8H11N3O5S — CID 102769782

IUPAC4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
SMILESCOCCC(Nc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C8H11N3O5S/c1-16-3-2-5(7(12)13)10-8-9-4-6(17-8)11(14)15/h4-5H,2-3H2,1H3,(H,9,10)(H,12,13)
InChIKeyIASPXRILFDKSCS-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.95
Rot. Bonds7

About 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid

4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid (PubChem CID 102769782) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
PubChem CID102769782
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
SMILESCOCCC(Nc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C8H11N3O5S/c1-16-3-2-5(7(12)13)10-8-9-4-6(17-8)11(14)15/h4-5H,2-3H2,1H3,(H,9,10)(H,12,13)
InChIKeyIASPXRILFDKSCS-UHFFFAOYSA-N
XLogP0.95
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
N-(1-methoxypentan-2-yl)-5-nitro-1,3-thiazol-2-amine
CID 102770838
4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 62478995
N-(2-methoxyethyl)-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 102771025
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
CID 67866045
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
N-(1-methoxy-2-methylpropan-2-yl)-5-nitro-1,3-thiazol-2-amine
CID 102771057
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid (CID 102769782) is 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid is COCCC(Nc1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid?
The InChIKey is IASPXRILFDKSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c1-16-3-2-5(7(12)13)10-8-9-4-6(17-8)11(14)15/h4-5H,2-3H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid?
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid has a molecular weight of 261.26 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 102769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).