benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate

C12H16N2O2S — CID 88908893

IUPACbenzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
SMILESCNC(=S)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-14-12(17)10(13)7-11(15)16-8-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyWGSPJBDAHKMTNK-JTQLQIEISA-N
MW252.34 g/mol
LogP0.99
Rot. Bonds5

About benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate

benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate (PubChem CID 88908893) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
PubChem CID88908893
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namebenzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
SMILESCNC(=S)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-14-12(17)10(13)7-11(15)16-8-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,17)/t10-/m0/s1
InChIKeyWGSPJBDAHKMTNK-JTQLQIEISA-N
XLogP0.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl N-[(2S)-2-methyl-3-(methylamino)-3-sulfanylidenepropyl]carbamate
CID 118167903
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl (3S)-3-aminopentanoate
CID 89472657
5-amino-4,7-dioxo-7-phenylmethoxyheptanoic acid
CID 11334957
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-amino-3-cyanopropanoate
CID 77260012
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate (CID 88908893) is benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate is CNC(=S)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate?
The InChIKey is WGSPJBDAHKMTNK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-12(17)10(13)7-11(15)16-8-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,17)/t10-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate?
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate has a molecular weight of 252.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate is sourced from PubChem (CID 88908893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).