1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid

C10H22N2O5S3 — CID 129154095

IUPAC1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid
SMILESCC(C)NNC(=O)OC(CCSSC(C)C)S(=O)(=O)O
InChIInChI=1S/C10H22N2O5S3/c1-7(2)11-12-10(13)17-9(20(14,15)16)5-6-18-19-8(3)4/h7-9,11H,5-6H2,1-4H3,(H,12,13)(H,14,15,16)
InChIKeySWSVBYSPEYBVHR-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.02
Rot. Bonds9

About 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid

1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid (PubChem CID 129154095) has the molecular formula C10H22N2O5S3 and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid
PubChem CID129154095
Molecular FormulaC10H22N2O5S3
Molecular Weight346.50 g/mol
Exact Mass346.07
IUPAC Name1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid
SMILESCC(C)NNC(=O)OC(CCSSC(C)C)S(=O)(=O)O
InChIInChI=1S/C10H22N2O5S3/c1-7(2)11-12-10(13)17-9(20(14,15)16)5-6-18-19-8(3)4/h7-9,11H,5-6H2,1-4H3,(H,12,13)(H,14,15,16)
InChIKeySWSVBYSPEYBVHR-UHFFFAOYSA-N
XLogP2.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid?
The IUPAC name of 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid (CID 129154095) is 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid is CC(C)NNC(=O)OC(CCSSC(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid?
The InChIKey is SWSVBYSPEYBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S3/c1-7(2)11-12-10(13)17-9(20(14,15)16)5-6-18-19-8(3)4/h7-9,11H,5-6H2,1-4H3,(H,12,13)(H,14,15,16).
What are the key properties of 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid?
1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid has a molecular weight of 346.50 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(propan-2-ylamino)carbamoyloxy]-3-(propan-2-yldisulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 129154095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).