3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid

C13H17N3O5S — CID 82032766

IUPAC3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-8(2)12(13(18)19)15-10(17)5-6-22-11-4-3-9(7-14-11)16(20)21/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVUNDEEQNUOZIHH-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.70
Rot. Bonds8

About 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid

3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid (PubChem CID 82032766) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
PubChem CID82032766
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
SMILESCC(C)C(NC(=O)CCSc1ccc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-8(2)12(13(18)19)15-10(17)5-6-22-11-4-3-9(7-14-11)16(20)21/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVUNDEEQNUOZIHH-UHFFFAOYSA-N
XLogP1.70
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.70
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'}

Analyze 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 82032786
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
CID 47282818
(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid
CID 164623747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid (CID 82032766) is 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid is CC(C)C(NC(=O)CCSc1ccc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid?
The InChIKey is VUNDEEQNUOZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-8(2)12(13(18)19)15-10(17)5-6-22-11-4-3-9(7-14-11)16(20)21/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid?
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid is sourced from PubChem (CID 82032766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).