2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid

C12H22N2O6S — CID 43173171

IUPAC2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCCN1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6S/c1-4-20-12(17)9-6-5-7-14(9)21(18,19)13-10(8(2)3)11(15)16/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyUKZFMLFRLJGLLG-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.04
Rot. Bonds7

About 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid

2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 43173171) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID43173171
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCCN1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6S/c1-4-20-12(17)9-6-5-7-14(9)21(18,19)13-10(8(2)3)11(15)16/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyUKZFMLFRLJGLLG-UHFFFAOYSA-N
XLogP-0.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid (CID 43173171) is 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid is CCOC(=O)C1CCCN1S(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UKZFMLFRLJGLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-4-20-12(17)9-6-5-7-14(9)21(18,19)13-10(8(2)3)11(15)16/h8-10,13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43173171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).