imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

C16H26N3O7+ — CID 145243982

IUPACimino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C16H25N3O7/c1-9(2)14(21)25-11(5)26-16(23)19-13(15(22)24-10(3)4)7-6-12(20)8-18-17/h8-11,13,17H,6-7H2,1-5H3/p+1/t11?,13-/m0/s1
InChIKeyYBDMTMOTPVJVLD-YUZLPWPTSA-O
MW372.40 g/mol
LogP1.24
Rot. Bonds10

About imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (PubChem CID 145243982) has the molecular formula C16H26N3O7+ and a molecular weight of 372.40 g/mol. Its IUPAC name is imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.

Molecular Properties

Compound Nameimino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
PubChem CID145243982
Molecular FormulaC16H26N3O7+
Molecular Weight372.40 g/mol
Exact Mass372.18
IUPAC Nameimino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C16H25N3O7/c1-9(2)14(21)25-11(5)26-16(23)19-13(15(22)24-10(3)4)7-6-12(20)8-18-17/h8-11,13,17H,6-7H2,1-5H3/p+1/t11?,13-/m0/s1
InChIKeyYBDMTMOTPVJVLD-YUZLPWPTSA-O
XLogP1.24
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methylidene-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 157460926
(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532531
[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158729393
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]carbonylamino]-5-oxohexanoate
CID 137033614
[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 158963356
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
CID 158729392
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532398
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484

Frequently Asked Questions

What is the IUPAC name of imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The IUPAC name of imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (CID 145243982) is imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.
What is the SMILES notation for imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The canonical SMILES for imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)OC(C)OC(=O)C(C)C.
What is the InChIKey of imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The InChIKey is YBDMTMOTPVJVLD-YUZLPWPTSA-O. The full InChI is InChI=1S/C16H25N3O7/c1-9(2)14(21)25-11(5)26-16(23)19-13(15(22)24-10(3)4)7-6-12(20)8-18-17/h8-11,13,17H,6-7H2,1-5H3/p+1/t11?,13-/m0/s1.
What are the key properties of imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium has a molecular weight of 372.40 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is sourced from PubChem (CID 145243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).