2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide

C13H23N3O8S — CID 5211063

IUPAC2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
SMILESCC(=O)NC(C(=O)NCC1(O)OCC(O)C(O)C1O)C(C)(C)SN=O
InChIInChI=1S/C13H23N3O8S/c1-6(17)15-9(12(2,3)25-16-23)11(21)14-5-13(22)10(20)8(19)7(18)4-24-13/h7-10,18-20,22H,4-5H2,1-3H3,(H,14,21)(H,15,17)
InChIKeyPZUYSUGHXUBVOG-UHFFFAOYSA-N
MW381.41 g/mol
LogP-2.40
Rot. Bonds7

About 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide

2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide (PubChem CID 5211063) has the molecular formula C13H23N3O8S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
PubChem CID5211063
Molecular FormulaC13H23N3O8S
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
SMILESCC(=O)NC(C(=O)NCC1(O)OCC(O)C(O)C1O)C(C)(C)SN=O
InChIInChI=1S/C13H23N3O8S/c1-6(17)15-9(12(2,3)25-16-23)11(21)14-5-13(22)10(20)8(19)7(18)4-24-13/h7-10,18-20,22H,4-5H2,1-3H3,(H,14,21)(H,15,17)
InChIKeyPZUYSUGHXUBVOG-UHFFFAOYSA-N
XLogP-2.40
TPSA177.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide?
The IUPAC name of 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide (CID 5211063) is 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide.
What is the SMILES notation for 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide?
The canonical SMILES for 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide is CC(=O)NC(C(=O)NCC1(O)OCC(O)C(O)C1O)C(C)(C)SN=O.
What is the InChIKey of 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide?
The InChIKey is PZUYSUGHXUBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O8S/c1-6(17)15-9(12(2,3)25-16-23)11(21)14-5-13(22)10(20)8(19)7(18)4-24-13/h7-10,18-20,22H,4-5H2,1-3H3,(H,14,21)(H,15,17).
What are the key properties of 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide?
2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide has a molecular weight of 381.41 g/mol, XLogP of -2.40, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide is sourced from PubChem (CID 5211063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).