3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid

C10H19NO6S — CID 54951313

IUPAC3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C10H19NO6S/c1-7(2)11(6-5-9(12)13)18(15,16)8(3)10(14)17-4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyLYFSSRVWKWFRAQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.06
Rot. Bonds7

About 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid

3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 54951313) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid
PubChem CID54951313
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCOC(=O)C(C)S(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C10H19NO6S/c1-7(2)11(6-5-9(12)13)18(15,16)8(3)10(14)17-4/h7-8H,5-6H2,1-4H3,(H,12,13)
InChIKeyLYFSSRVWKWFRAQ-UHFFFAOYSA-N
XLogP0.06
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(dimethylsulfamoyl)propanoate
CID 63363151
3-[propan-2-yl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462208
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61458516
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
CID 61458508
2-[3-hydroxypropyl(propan-2-yl)sulfamoyl]propanoic acid
CID 61457845
methyl 2-[benzyl(methyl)sulfamoyl]propanoate
CID 10038832
methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate
CID 61458868
methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
CID 63223458
3-[bis(methylsulfonyl)amino]propanoic acid
CID 87416675
3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
CID 82326353
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
methyl 2-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]propanoate
CID 63286662

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid (CID 54951313) is 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid is COC(=O)C(C)S(=O)(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is LYFSSRVWKWFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-7(2)11(6-5-9(12)13)18(15,16)8(3)10(14)17-4/h7-8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid?
3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54951313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).