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

Related Compounds

methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
methyl (2S)-2-[acetyl(cyanomethyl)amino]-4-methylpentanoate
CID 25197703
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
CID 10845818
methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
CID 54543147
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
CID 56817538
ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
CID 155570536
methyl (2S)-2-(4-methylpentan-2-ylamino)propanoate
CID 43723692
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
CID 88726103
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
methyl (2S)-4-methyl-2-[methyl(oxane-3-carbonyl)amino]pentanoate
CID 167817612
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592

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).