(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

C13H22N3O4S+ — CID 170532531

IUPAC(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESCS[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C
InChIInChI=1S/C13H21N3O4S/c1-8(2)20-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)21-4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9-,11-/m0/s1
InChIKeyPSNPNMSURHFCEJ-ONGXEEELSA-O
MW316.40 g/mol
LogP0.83
Rot. Bonds9

About (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (PubChem CID 170532531) has the molecular formula C13H22N3O4S+ and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.

Molecular Properties

Compound Name(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
PubChem CID170532531
Molecular FormulaC13H22N3O4S+
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
SMILESCS[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C
InChIInChI=1S/C13H21N3O4S/c1-8(2)20-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)21-4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9-,11-/m0/s1
InChIKeyPSNPNMSURHFCEJ-ONGXEEELSA-O
XLogP0.83
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532398
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686

Frequently Asked Questions

What is the IUPAC name of (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The IUPAC name of (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (CID 170532531) is (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.
What is the SMILES notation for (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The canonical SMILES for (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is CS[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C.
What is the InChIKey of (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
The InChIKey is PSNPNMSURHFCEJ-ONGXEEELSA-O. The full InChI is InChI=1S/C13H21N3O4S/c1-8(2)20-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)21-4/h7-9,11,14H,5-6H2,1-4H3/p+1/t9-,11-/m0/s1.
What are the key properties of (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?
(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium has a molecular weight of 316.40 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is sourced from PubChem (CID 170532531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).