S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate

C23H28N2O3S2 — CID 15003884

IUPACS-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)SC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28N2O3S2/c1-17(26)29-15-20(12-18-8-4-2-5-9-18)23(28)25-14-22(27)30-16-21(24)13-19-10-6-3-7-11-19/h2-11,20-21H,12-16,24H2,1H3,(H,25,28)/t20?,21-/m0/s1
InChIKeyKHJOQEAFEBRPHD-LBAQZLPGSA-N
MW444.62 g/mol
LogP3.07
Rot. Bonds11

About S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate

S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate (PubChem CID 15003884) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate
PubChem CID15003884
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC NameS-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)SC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28N2O3S2/c1-17(26)29-15-20(12-18-8-4-2-5-9-18)23(28)25-14-22(27)30-16-21(24)13-19-10-6-3-7-11-19/h2-11,20-21H,12-16,24H2,1H3,(H,25,28)/t20?,21-/m0/s1
InChIKeyKHJOQEAFEBRPHD-LBAQZLPGSA-N
XLogP3.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate?
The IUPAC name of S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate (CID 15003884) is S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate.
What is the SMILES notation for S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate?
The canonical SMILES for S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate is CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)SC[C@@H](N)Cc1ccccc1.
What is the InChIKey of S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate?
The InChIKey is KHJOQEAFEBRPHD-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-17(26)29-15-20(12-18-8-4-2-5-9-18)23(28)25-14-22(27)30-16-21(24)13-19-10-6-3-7-11-19/h2-11,20-21H,12-16,24H2,1H3,(H,25,28)/t20?,21-/m0/s1.
What are the key properties of S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate?
S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate has a molecular weight of 444.62 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate is sourced from PubChem (CID 15003884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).