3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid

C10H20N2O5S — CID 81069676

IUPAC3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC(C)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C10H20N2O5S/c1-7(4-9(13)14)5-11-10(15)12-8(2)6-18(3,16)17/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyFSDMPAWXQUHDFO-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.17
Rot. Bonds7

About 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid

3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 81069676) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID81069676
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NC(C)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C10H20N2O5S/c1-7(4-9(13)14)5-11-10(15)12-8(2)6-18(3,16)17/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyFSDMPAWXQUHDFO-UHFFFAOYSA-N
XLogP-0.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65224210
4-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82937416
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 81069065
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
3-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64642625
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid (CID 81069676) is 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid is CC(CNC(=O)NC(C)CS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is FSDMPAWXQUHDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-7(4-9(13)14)5-11-10(15)12-8(2)6-18(3,16)17/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 280.35 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81069676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).