methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate

C11H20N2O3S — CID 25197704

IUPACmethyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(CC(N)=S)C(C)=O
InChIInChI=1S/C11H20N2O3S/c1-7(2)5-9(11(15)16-4)13(8(3)14)6-10(12)17/h7,9H,5-6H2,1-4H3,(H2,12,17)/t9-/m0/s1
InChIKeyUABWXVSSFWAUAB-VIFPVBQESA-N
MW260.36 g/mol
LogP0.71
Rot. Bonds6

About methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate

methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate (PubChem CID 25197704) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate
PubChem CID25197704
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Namemethyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(CC(N)=S)C(C)=O
InChIInChI=1S/C11H20N2O3S/c1-7(2)5-9(11(15)16-4)13(8(3)14)6-10(12)17/h7,9H,5-6H2,1-4H3,(H2,12,17)/t9-/m0/s1
InChIKeyUABWXVSSFWAUAB-VIFPVBQESA-N
XLogP0.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate (CID 25197704) is methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(CC(N)=S)C(C)=O.
What is the InChIKey of methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate?
The InChIKey is UABWXVSSFWAUAB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7(2)5-9(11(15)16-4)13(8(3)14)6-10(12)17/h7,9H,5-6H2,1-4H3,(H2,12,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate?
methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate has a molecular weight of 260.36 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyl-(2-amino-2-sulfanylideneethyl)amino]-4-methylpentanoate is sourced from PubChem (CID 25197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).