methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate

C23H28N2O4S2 — CID 102422360

IUPACmethyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-23(2,20(26)28-3)25-22(30)31-16-19(14-17-10-6-4-7-11-17)24-21(27)29-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,30)/t19-/m0/s1
InChIKeyQFFCPUOHRFQGRJ-IBGZPJMESA-N
MW460.62 g/mol
LogP4.08
Rot. Bonds9

About methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate

methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate (PubChem CID 102422360) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
PubChem CID102422360
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-23(2,20(26)28-3)25-22(30)31-16-19(14-17-10-6-4-7-11-17)24-21(27)29-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,30)/t19-/m0/s1
InChIKeyQFFCPUOHRFQGRJ-IBGZPJMESA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate 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

ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
CID 102422359
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate (CID 102422360) is methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate is COC(=O)C(C)(C)NC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate?
The InChIKey is QFFCPUOHRFQGRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-23(2,20(26)28-3)25-22(30)31-16-19(14-17-10-6-4-7-11-17)24-21(27)29-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)(H,25,30)/t19-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate?
methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate has a molecular weight of 460.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate is sourced from PubChem (CID 102422360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).