(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

C21H23NO4S — CID 169446407

IUPAC(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)[C@@H](CSC(C)=O)Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1/i3D,6D,7D,10D,11D
InChIKeyODUOJXZPIYUATO-HQOFOXSRSA-N
MW390.52 g/mol
LogP2.98
Rot. Bonds9

About (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (PubChem CID 169446407) has the molecular formula C21H23NO4S and a molecular weight of 390.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
PubChem CID169446407
Molecular FormulaC21H23NO4S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)[C@@H](CSC(C)=O)Cc2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1/i3D,6D,7D,10D,11D
InChIKeyODUOJXZPIYUATO-HQOFOXSRSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (CID 169446407) is (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is [2H]c1c([2H])c([2H])c(COC(=O)CNC(=O)[C@@H](CSC(C)=O)Cc2ccccc2)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The InChIKey is ODUOJXZPIYUATO-HQOFOXSRSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1/i3D,6D,7D,10D,11D.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate has a molecular weight of 390.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 169446407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).