S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate

C23H28N2O3S2 — CID 14390711

IUPACS-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)N[C@H](CSCc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C23H28N2O3S2/c1-16-8-10-19(11-9-16)13-29-15-21(22(24)27)25-23(28)20(14-30-17(2)26)12-18-6-4-3-5-7-18/h3-11,20-21H,12-15H2,1-2H3,(H2,24,27)(H,25,28)/t20-,21+/m0/s1
InChIKeyPUSQLVCDLZRNCT-LEWJYISDSA-N
MW444.62 g/mol
LogP3.34
Rot. Bonds11

About S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate

S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate (PubChem CID 14390711) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
PubChem CID14390711
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC NameS-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)N[C@H](CSCc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C23H28N2O3S2/c1-16-8-10-19(11-9-16)13-29-15-21(22(24)27)25-23(28)20(14-30-17(2)26)12-18-6-4-3-5-7-18/h3-11,20-21H,12-15H2,1-2H3,(H2,24,27)(H,25,28)/t20-,21+/m0/s1
InChIKeyPUSQLVCDLZRNCT-LEWJYISDSA-N
XLogP3.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 10072629
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-tert-butyl-4-methylpentanoic acid
CID 88726693
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 10393949
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate (CID 14390711) is S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate is CC(=O)SC[C@H](Cc1ccccc1)C(=O)N[C@H](CSCc1ccc(C)cc1)C(N)=O.
What is the InChIKey of S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate?
The InChIKey is PUSQLVCDLZRNCT-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-16-8-10-19(11-9-16)13-29-15-21(22(24)27)25-23(28)20(14-30-17(2)26)12-18-6-4-3-5-7-18/h3-11,20-21H,12-15H2,1-2H3,(H2,24,27)(H,25,28)/t20-,21+/m0/s1.
What are the key properties of S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate?
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate has a molecular weight of 444.62 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 14390711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).