tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride

C17H34ClN3O4S — CID 146158897

IUPACtert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
SMILESC/C(N)=N\CCSCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H33N3O4S.ClH/c1-12(18)19-9-11-25-10-8-13(14(21)23-16(2,3)4)20-15(22)24-17(5,6)7;/h13H,8-11H2,1-7H3,(H2,18,19)(H,20,22);1H
InChIKeyMZWYXDXTOWBMLE-UHFFFAOYSA-N
MW412.00 g/mol
LogP3.14
Rot. Bonds8

About tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride

tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride (PubChem CID 146158897) has the molecular formula C17H34ClN3O4S and a molecular weight of 412.00 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
PubChem CID146158897
Molecular FormulaC17H34ClN3O4S
Molecular Weight412.00 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
SMILESC/C(N)=N\CCSCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H33N3O4S.ClH/c1-12(18)19-9-11-25-10-8-13(14(21)23-16(2,3)4)20-15(22)24-17(5,6)7;/h13H,8-11H2,1-7H3,(H2,18,19)(H,20,22);1H
InChIKeyMZWYXDXTOWBMLE-UHFFFAOYSA-N
XLogP3.14
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
CID 157363231
tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 51355464
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 91170836
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The IUPAC name of tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride (CID 146158897) is tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride is C/C(N)=N\CCSCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
The InChIKey is MZWYXDXTOWBMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4S.ClH/c1-12(18)19-9-11-25-10-8-13(14(21)23-16(2,3)4)20-15(22)24-17(5,6)7;/h13H,8-11H2,1-7H3,(H2,18,19)(H,20,22);1H.
What are the key properties of tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride?
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride has a molecular weight of 412.00 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride is sourced from PubChem (CID 146158897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).