ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate

C17H25NO3S2 — CID 22827167

IUPACethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)CCSCc1ccccc1
InChIInChI=1S/C17H25NO3S2/c1-3-21-17(20)15(9-11-22-2)18-16(19)10-12-23-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHBUHWXVWXCRCRQ-HNNXBMFYSA-N
MW355.53 g/mol
LogP3.11
Rot. Bonds11

About ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate

ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate (PubChem CID 22827167) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
PubChem CID22827167
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Nameethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)CCSCc1ccccc1
InChIInChI=1S/C17H25NO3S2/c1-3-21-17(20)15(9-11-22-2)18-16(19)10-12-23-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHBUHWXVWXCRCRQ-HNNXBMFYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 4103287
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate (CID 22827167) is ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)CCSCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is HBUHWXVWXCRCRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-3-21-17(20)15(9-11-22-2)18-16(19)10-12-23-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate?
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 355.53 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 22827167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).