ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate

C17H32N4O5S — CID 59070616

IUPACethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
SMILESCCOC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C17H32N4O5S/c1-5-26-17(24)15(8-6-7-10-18-12(2)21-25)20-16(23)14(9-11-27-4)19-13(3)22/h14-15,25H,5-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyMVYFWOVSZVTCNY-GJZGRUSLSA-N
MW404.53 g/mol
LogP0.86
Rot. Bonds13

About ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate

ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate (PubChem CID 59070616) has the molecular formula C17H32N4O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
PubChem CID59070616
Molecular FormulaC17H32N4O5S
Molecular Weight404.53 g/mol
Exact Mass404.21
IUPAC Nameethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
SMILESCCOC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C17H32N4O5S/c1-5-26-17(24)15(8-6-7-10-18-12(2)21-25)20-16(23)14(9-11-27-4)19-13(3)22/h14-15,25H,5-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyMVYFWOVSZVTCNY-GJZGRUSLSA-N
XLogP0.86
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 20593453
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 123726225
dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
CID 22296407
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanediamide
CID 175840229
ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 134360584
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175816660
(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175907756
propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate
CID 78116523
ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 91745226

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate (CID 59070616) is ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate is CCOC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)[C@H](CCSC)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The InChIKey is MVYFWOVSZVTCNY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H32N4O5S/c1-5-26-17(24)15(8-6-7-10-18-12(2)21-25)20-16(23)14(9-11-27-4)19-13(3)22/h14-15,25H,5-11H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)/t14-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate has a molecular weight of 404.53 g/mol, XLogP of 0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate is sourced from PubChem (CID 59070616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).