2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid

C10H18N2O8S — CID 169311814

IUPAC2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8S/c1-6(2)8(9(15)16)11-21(18,19)12-10(17)20-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyNTZRIEPAXOUKEM-UHFFFAOYSA-N
MW326.33 g/mol
LogP-0.48
Rot. Bonds9

About 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid

2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 169311814) has the molecular formula C10H18N2O8S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid
PubChem CID169311814
Molecular FormulaC10H18N2O8S
Molecular Weight326.33 g/mol
Exact Mass326.08
IUPAC Name2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8S/c1-6(2)8(9(15)16)11-21(18,19)12-10(17)20-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyNTZRIEPAXOUKEM-UHFFFAOYSA-N
XLogP-0.48
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid (CID 169311814) is 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)NC(=O)OCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is NTZRIEPAXOUKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O8S/c1-6(2)8(9(15)16)11-21(18,19)12-10(17)20-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 326.33 g/mol, XLogP of -0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 169311814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).