2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate

C12H23N2O5S- — CID 58844133

IUPAC2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate
SMILESCCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(N)=O
InChIInChI=1S/C12H24N2O5S/c1-5-9(10(13)15)6-8(2)11(16)14-12(3,4)7-20(17,18)19/h8-9H,5-7H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18,19)/p-1
InChIKeyDHQWIQLWPDHEAF-UHFFFAOYSA-M
MW307.39 g/mol
LogP-0.04
Rot. Bonds8

About 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate

2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate (PubChem CID 58844133) has the molecular formula C12H23N2O5S- and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate
PubChem CID58844133
Molecular FormulaC12H23N2O5S-
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate
SMILESCCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(N)=O
InChIInChI=1S/C12H24N2O5S/c1-5-9(10(13)15)6-8(2)11(16)14-12(3,4)7-20(17,18)19/h8-9H,5-7H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18,19)/p-1
InChIKeyDHQWIQLWPDHEAF-UHFFFAOYSA-M
XLogP-0.04
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate?
The IUPAC name of 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate (CID 58844133) is 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate?
The canonical SMILES for 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate is CCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(N)=O.
What is the InChIKey of 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate?
The InChIKey is DHQWIQLWPDHEAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N2O5S/c1-5-9(10(13)15)6-8(2)11(16)14-12(3,4)7-20(17,18)19/h8-9H,5-7H2,1-4H3,(H2,13,15)(H,14,16)(H,17,18,19)/p-1.
What are the key properties of 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate?
2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate has a molecular weight of 307.39 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-methylhexanoyl)amino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 58844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).