2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid

C13H17N3O6S2 — CID 20977495

IUPAC2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)C(S)C(N)(Sc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N3O6S2/c1-12(2,3)22-10(17)8(23)13(14,11(18)19)24-9-7(16(20)21)5-4-6-15-9/h4-6,8,23H,14H2,1-3H3,(H,18,19)
InChIKeyXLNURFBVJIIXKD-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.46
Rot. Bonds6

About 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid

2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid (PubChem CID 20977495) has the molecular formula C13H17N3O6S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid
PubChem CID20977495
Molecular FormulaC13H17N3O6S2
Molecular Weight375.43 g/mol
Exact Mass375.06
IUPAC Name2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)C(S)C(N)(Sc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17N3O6S2/c1-12(2,3)22-10(17)8(23)13(14,11(18)19)24-9-7(16(20)21)5-4-6-15-9/h4-6,8,23H,14H2,1-3H3,(H,18,19)
InChIKeyXLNURFBVJIIXKD-UHFFFAOYSA-N
XLogP1.46
TPSA145.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid (CID 20977495) is 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid is CC(C)(C)OC(=O)C(S)C(N)(Sc1ncccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid?
The InChIKey is XLNURFBVJIIXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S2/c1-12(2,3)22-10(17)8(23)13(14,11(18)19)24-9-7(16(20)21)5-4-6-15-9/h4-6,8,23H,14H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid?
2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid has a molecular weight of 375.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid is sourced from PubChem (CID 20977495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).