2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid

C12H24N2O3S — CID 112662783

IUPAC2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)C(CC)CSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(11(15)16)7-13-12(17)14(3)10(6-2)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyDDKBVIZEDPCLGK-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds8

About 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid

2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 112662783) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
PubChem CID112662783
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)C(CC)CSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(11(15)16)7-13-12(17)14(3)10(6-2)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyDDKBVIZEDPCLGK-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 65223613
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
2-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662753
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
CID 115986558
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 103955219
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 103955225
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
CID 83114358
2-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223458

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid (CID 112662783) is 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)C(CC)CSC)C(=O)O.
What is the InChIKey of 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is DDKBVIZEDPCLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-9(11(15)16)7-13-12(17)14(3)10(6-2)8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid?
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 112662783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).