2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid

C9H18N2O5S — CID 79864248

IUPAC2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-4-7(8(12)13)10-9(14)11(2)5-6-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyLTHSDXCOKKQEMR-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.46
Rot. Bonds6

About 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid

2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid (PubChem CID 79864248) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
PubChem CID79864248
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-4-7(8(12)13)10-9(14)11(2)5-6-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyLTHSDXCOKKQEMR-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
2-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107201639
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 104895272
2-[methyl-[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79865055
(2R)-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917286
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302
(2S)-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 98534737
2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 55226587

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid (CID 79864248) is 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid is CCC(NC(=O)N(C)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is LTHSDXCOKKQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-4-7(8(12)13)10-9(14)11(2)5-6-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid?
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79864248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).