2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid

C12H24N2O3S2 — CID 163939495

IUPAC2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(CNC(=O)C(CN)CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S2/c1-18-5-3-9(7-13)11(15)14-8-10(12(16)17)4-6-19-2/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRPUCJDVMFIEZHA-UHFFFAOYSA-N
MW308.47 g/mol
LogP0.88
Rot. Bonds11

About 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid

2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid (PubChem CID 163939495) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid
PubChem CID163939495
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid
SMILESCSCCC(CNC(=O)C(CN)CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S2/c1-18-5-3-9(7-13)11(15)14-8-10(12(16)17)4-6-19-2/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyRPUCJDVMFIEZHA-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic 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

3-[[2-(Acetylsulfanylmethyl)-4-methylpentanoyl]amino]propanoic acid
CID 18984311
3-[(3-Acetylsulfanyl-3-methylbutanoyl)amino]propanoic acid
CID 19738559
3-[[3-Methyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
CID 53982523
4-Methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
CID 90918671
4-(1-Acetamido-3-methylbutan-2-yl)sulfanyl-4-oxobutanoic acid
CID 123331803
3-Acetylsulfanyl-3-(3-methylbutanoylamino)propanoic acid
CID 140367597
3-(2-Acetamidoethyldisulfanyl)-2-methylbutanoic acid
CID 154512389
4-[2-(2-Methylpropanoylamino)ethyldisulfanyl]butanoic acid
CID 154680296
2-Methyl-3-(3-methylbutanoylamino)-4-sulfanylbutanoic acid
CID 165129616
4-[[3-Methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]amino]-3-methylsulfanyl-4-oxobutanoic acid
CID 166804945
4-Ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
CID 177187627
Ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
CID 178020162

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid (CID 163939495) is 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid is CSCCC(CNC(=O)C(CN)CCSC)C(=O)O.
What is the InChIKey of 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid?
The InChIKey is RPUCJDVMFIEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-18-5-3-9(7-13)11(15)14-8-10(12(16)17)4-6-19-2/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid?
2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid has a molecular weight of 308.47 g/mol, XLogP of 0.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 163939495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).