4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid

C10H13N3O4S — CID 82022185

IUPAC4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-18-5-4-8(10(14)15)12-9-3-2-7(6-11-9)13(16)17/h2-3,6,8H,4-5H2,1H3,(H,11,12)(H,14,15)
InChIKeyGNXXFESVHUSNOV-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.61
Rot. Bonds7

About 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid

4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid (PubChem CID 82022185) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid
PubChem CID82022185
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-18-5-4-8(10(14)15)12-9-3-2-7(6-11-9)13(16)17/h2-3,6,8H,4-5H2,1H3,(H,11,12)(H,14,15)
InChIKeyGNXXFESVHUSNOV-UHFFFAOYSA-N
XLogP1.61
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.61
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

2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023
2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 89326043
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
2-cyclopropyl-2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 62695778
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid (CID 82022185) is 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid is CSCCC(Nc1ccc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid?
The InChIKey is GNXXFESVHUSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-18-5-4-8(10(14)15)12-9-3-2-7(6-11-9)13(16)17/h2-3,6,8H,4-5H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid?
4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid has a molecular weight of 271.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(5-nitro-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 82022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).