ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate

C23H34N2O4S2 — CID 87515368

IUPACethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)C(C)(C)NC(=S)[C@H](C(C)=O)C(C)C
InChIInChI=1S/C23H34N2O4S2/c1-7-29-21(27)18(14-31-13-17-11-9-8-10-12-17)24-22(28)23(5,6)25-20(30)19(15(2)3)16(4)26/h8-12,15,18-19H,7,13-14H2,1-6H3,(H,24,28)(H,25,30)/t18-,19-/m0/s1
InChIKeyIVDIUZOEKHQYCF-OALUTQOASA-N
MW466.67 g/mol
LogP3.52
Rot. Bonds12

About ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate

ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 87515368) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
PubChem CID87515368
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Nameethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)C(C)(C)NC(=S)[C@H](C(C)=O)C(C)C
InChIInChI=1S/C23H34N2O4S2/c1-7-29-21(27)18(14-31-13-17-11-9-8-10-12-17)24-22(28)23(5,6)25-20(30)19(15(2)3)16(4)26/h8-12,15,18-19H,7,13-14H2,1-6H3,(H,24,28)(H,25,30)/t18-,19-/m0/s1
InChIKeyIVDIUZOEKHQYCF-OALUTQOASA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.52
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

ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 23519207
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate (CID 87515368) is ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate is CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)C(C)(C)NC(=S)[C@H](C(C)=O)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is IVDIUZOEKHQYCF-OALUTQOASA-N. The full InChI is InChI=1S/C23H34N2O4S2/c1-7-29-21(27)18(14-31-13-17-11-9-8-10-12-17)24-22(28)23(5,6)25-20(30)19(15(2)3)16(4)26/h8-12,15,18-19H,7,13-14H2,1-6H3,(H,24,28)(H,25,30)/t18-,19-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate?
ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 466.67 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 87515368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).