ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate

C22H26N2O4S2 — CID 102422359

IUPACethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
SMILESCCOC(=O)CNC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-2-27-20(25)14-23-22(29)30-16-19(13-17-9-5-3-6-10-17)24-21(26)28-15-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,23,29)(H,24,26)/t19-/m0/s1
InChIKeyLRGVVNLVPGXYHO-IBGZPJMESA-N
MW446.59 g/mol
LogP3.69
Rot. Bonds10

About ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate

ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate (PubChem CID 102422359) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
PubChem CID102422359
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Nameethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
SMILESCCOC(=O)CNC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-2-27-20(25)14-23-22(29)30-16-19(13-17-9-5-3-6-10-17)24-21(26)28-15-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,23,29)(H,24,26)/t19-/m0/s1
InChIKeyLRGVVNLVPGXYHO-IBGZPJMESA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
CID 102422360
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate (CID 102422359) is ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate is CCOC(=O)CNC(=S)SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate?
The InChIKey is LRGVVNLVPGXYHO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-2-27-20(25)14-23-22(29)30-16-19(13-17-9-5-3-6-10-17)24-21(26)28-15-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,23,29)(H,24,26)/t19-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate?
ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate has a molecular weight of 446.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate is sourced from PubChem (CID 102422359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).