3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid

C9H18N2O7S — CID 103153465

IUPAC3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
SMILESCOC(CNS(=O)(=O)NC(=O)OC(C)C)CC(=O)O
InChIInChI=1S/C9H18N2O7S/c1-6(2)18-9(14)11-19(15,16)10-5-7(17-3)4-8(12)13/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyKEXUKNPAOMELIZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.55
Rot. Bonds8

About 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid

3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid (PubChem CID 103153465) has the molecular formula C9H18N2O7S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
PubChem CID103153465
Molecular FormulaC9H18N2O7S
Molecular Weight298.32 g/mol
Exact Mass298.08
IUPAC Name3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
SMILESCOC(CNS(=O)(=O)NC(=O)OC(C)C)CC(=O)O
InChIInChI=1S/C9H18N2O7S/c1-6(2)18-9(14)11-19(15,16)10-5-7(17-3)4-8(12)13/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyKEXUKNPAOMELIZ-UHFFFAOYSA-N
XLogP-0.55
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid (CID 103153465) is 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid is COC(CNS(=O)(=O)NC(=O)OC(C)C)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid?
The InChIKey is KEXUKNPAOMELIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7S/c1-6(2)18-9(14)11-19(15,16)10-5-7(17-3)4-8(12)13/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid?
3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid is sourced from PubChem (CID 103153465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).