(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide

C12H17N5O3S — CID 101054604

IUPAC(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(N)cn1)C(C)(C)SN=O
InChIInChI=1S/C12H17N5O3S/c1-7(18)15-10(12(2,3)21-17-20)11(19)16-9-5-4-8(13)6-14-9/h4-6,10H,13H2,1-3H3,(H,15,18)(H,14,16,19)/t10-/m1/s1
InChIKeyLYZJPORECUQPJE-SNVBAGLBSA-N
MW311.37 g/mol
LogP1.30
Rot. Bonds6

About (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide

(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide (PubChem CID 101054604) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide
PubChem CID101054604
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(N)cn1)C(C)(C)SN=O
InChIInChI=1S/C12H17N5O3S/c1-7(18)15-10(12(2,3)21-17-20)11(19)16-9-5-4-8(13)6-14-9/h4-6,10H,13H2,1-3H3,(H,15,18)(H,14,16,19)/t10-/m1/s1
InChIKeyLYZJPORECUQPJE-SNVBAGLBSA-N
XLogP1.30
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide (CID 101054604) is (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide is CC(=O)N[C@H](C(=O)Nc1ccc(N)cn1)C(C)(C)SN=O.
What is the InChIKey of (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide?
The InChIKey is LYZJPORECUQPJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-7(18)15-10(12(2,3)21-17-20)11(19)16-9-5-4-8(13)6-14-9/h4-6,10H,13H2,1-3H3,(H,15,18)(H,14,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide?
(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide has a molecular weight of 311.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide is sourced from PubChem (CID 101054604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).