4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid

C9H17NO6S — CID 54951110

IUPAC4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(9(13)16-3)17(14,15)10(2)6-4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyDRKTXNBBSGUTJG-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.33
Rot. Bonds7

About 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid

4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 54951110) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid
PubChem CID54951110
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(9(13)16-3)17(14,15)10(2)6-4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyDRKTXNBBSGUTJG-UHFFFAOYSA-N
XLogP-0.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic 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 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid (CID 54951110) is 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid is COC(=O)C(C)S(=O)(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is DRKTXNBBSGUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-7(9(13)16-3)17(14,15)10(2)6-4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid?
4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 54951110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).