ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate

C13H21NO7S — CID 142436134

IUPACethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(C)=O)C(C)(C)SC(=O)OCOC(C)=O
InChIInChI=1S/C13H21NO7S/c1-6-19-11(17)10(14-8(2)15)13(4,5)22-12(18)21-7-20-9(3)16/h10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyOWMPHNLBFFPCFM-JTQLQIEISA-N
MW335.38 g/mol
LogP1.22
Rot. Bonds7

About ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate

ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate (PubChem CID 142436134) has the molecular formula C13H21NO7S and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
PubChem CID142436134
Molecular FormulaC13H21NO7S
Molecular Weight335.38 g/mol
Exact Mass335.10
IUPAC Nameethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(C)=O)C(C)(C)SC(=O)OCOC(C)=O
InChIInChI=1S/C13H21NO7S/c1-6-19-11(17)10(14-8(2)15)13(4,5)22-12(18)21-7-20-9(3)16/h10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyOWMPHNLBFFPCFM-JTQLQIEISA-N
XLogP1.22
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 142436427
ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
CID 129026159
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
ethyl 2-acetamido-2-chloroacetate
CID 44557246
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
CID 145289259
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate (CID 142436134) is ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate is CCOC(=O)[C@H](NC(C)=O)C(C)(C)SC(=O)OCOC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate?
The InChIKey is OWMPHNLBFFPCFM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO7S/c1-6-19-11(17)10(14-8(2)15)13(4,5)22-12(18)21-7-20-9(3)16/h10H,6-7H2,1-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate?
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate has a molecular weight of 335.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 142436134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).