(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium

C7H14N2O4S — CID 129009892

IUPAC(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium
SMILESCC(=O)NC(C(=O)O)C(C)(C)S[NH2+][O-]
InChIInChI=1S/C7H14N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,9H2,1-3H3,(H,8,10)(H,11,12)
InChIKeyMLXCQEWOIZBBDM-UHFFFAOYSA-N
MW222.27 g/mol
LogP-0.94
Rot. Bonds5

About (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium

(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium (PubChem CID 129009892) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium.

Molecular Properties

Compound Name(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium
PubChem CID129009892
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium
SMILESCC(=O)NC(C(=O)O)C(C)(C)S[NH2+][O-]
InChIInChI=1S/C7H14N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,9H2,1-3H3,(H,8,10)(H,11,12)
InChIKeyMLXCQEWOIZBBDM-UHFFFAOYSA-N
XLogP-0.94
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium?
The IUPAC name of (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium (CID 129009892) is (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium.
What is the SMILES notation for (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium?
The canonical SMILES for (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium is CC(=O)NC(C(=O)O)C(C)(C)S[NH2+][O-].
What is the InChIKey of (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium?
The InChIKey is MLXCQEWOIZBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,9H2,1-3H3,(H,8,10)(H,11,12).
What are the key properties of (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium?
(1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium has a molecular weight of 222.27 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-1-carboxy-2-methylpropan-2-yl)sulfanyl-oxidoazanium is sourced from PubChem (CID 129009892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).