4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid

C11H21NO6S — CID 61458516

IUPAC4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C11H21NO6S/c1-9(2)12(7-4-5-10(13)14)19(16,17)8-6-11(15)18-3/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyQITWIYCTFACFPL-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.45
Rot. Bonds9

About 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 61458516) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID61458516
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCOC(=O)CCS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C11H21NO6S/c1-9(2)12(7-4-5-10(13)14)19(16,17)8-6-11(15)18-3/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyQITWIYCTFACFPL-UHFFFAOYSA-N
XLogP0.45
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]propanoate
CID 62334087
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
methyl 3-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]propanoate
CID 106607628
3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008563
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
2-[cyclopropyl-(3-methoxy-3-oxopropyl)sulfonylamino]acetic acid
CID 54983488
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
CID 114805545
methyl 4-[methyl(2-methylpropylsulfonyl)amino]butanoate
CID 62735185
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid (CID 61458516) is 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid is COC(=O)CCS(=O)(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is QITWIYCTFACFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-9(2)12(7-4-5-10(13)14)19(16,17)8-6-11(15)18-3/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 295.36 g/mol, XLogP of 0.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61458516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).