2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid

C9H20N2O2S — CID 112661509

IUPAC2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
SMILESCCC(CSC)N(C)CC(N)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-4-7(6-14-3)11(2)5-8(10)9(12)13/h7-8H,4-6,10H2,1-3H3,(H,12,13)
InChIKeyOHFNGCBWNLRFGD-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.47
Rot. Bonds7

About 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid

2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid (PubChem CID 112661509) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
PubChem CID112661509
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
SMILESCCC(CSC)N(C)CC(N)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-4-7(6-14-3)11(2)5-8(10)9(12)13/h7-8H,4-6,10H2,1-3H3,(H,12,13)
InChIKeyOHFNGCBWNLRFGD-UHFFFAOYSA-N
XLogP0.47
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate
CID 112661543
2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112551537
2-amino-4-[methyl(pentan-3-yl)amino]butanoic acid
CID 63030187
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 112659073
N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butane-1,4-diamine
CID 112660954
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 112659204
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748
(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
CID 90471472
(2R)-2-amino-3-(diethylamino)propanoic acid
CID 45082341
3-methoxy-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 103224864
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid (CID 112661509) is 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid is CCC(CSC)N(C)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid?
The InChIKey is OHFNGCBWNLRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-4-7(6-14-3)11(2)5-8(10)9(12)13/h7-8H,4-6,10H2,1-3H3,(H,12,13).
What are the key properties of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid?
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid has a molecular weight of 220.34 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 112661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).