(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid

C10H19NO6S — CID 7017894

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyCPGDRHNBSOQFMF-ZETCQYMHSA-N
MW281.33 g/mol
LogP0.40
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid (PubChem CID 7017894) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid
PubChem CID7017894
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyCPGDRHNBSOQFMF-ZETCQYMHSA-N
XLogP0.40
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid (CID 7017894) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is CPGDRHNBSOQFMF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 7017894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).