(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid

C14H22N2O4 — CID 139557599

IUPAC(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid
SMILESCC1(C)CC(=O)C(=NCCCC[C@H](N)C(=O)O)C(=O)C1
InChIInChI=1S/C14H22N2O4/c1-14(2)7-10(17)12(11(18)8-14)16-6-4-3-5-9(15)13(19)20/h9H,3-8,15H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeySYSLGMNZHSETFX-VIFPVBQESA-N
MW282.34 g/mol
LogP0.97
Rot. Bonds6

About (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid

(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid (PubChem CID 139557599) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid
PubChem CID139557599
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid
SMILESCC1(C)CC(=O)C(=NCCCC[C@H](N)C(=O)O)C(=O)C1
InChIInChI=1S/C14H22N2O4/c1-14(2)7-10(17)12(11(18)8-14)16-6-4-3-5-9(15)13(19)20/h9H,3-8,15H2,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeySYSLGMNZHSETFX-VIFPVBQESA-N
XLogP0.97
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-amino-6-[(4-methyl-5-oxoimidazolidin-2-ylidene)amino]hexanoic acid
CID 136912491
(2S)-2-amino-5-[[(4R)-4-methyl-5-oxoimidazolidin-2-ylidene]amino]pentanoic acid
CID 136869134
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-6-(1-carboxypropylideneamino)hexanoic acid
CID 154571990
(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid
CID 136736202
(2S)-2-amino-6-(aminodiazenyl)hexanoic acid
CID 130351235
2,6-diaminoheptanedioic acid
CID 865
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
CID 146283314
(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid
CID 137348558
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid (CID 139557599) is (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid is CC1(C)CC(=O)C(=NCCCC[C@H](N)C(=O)O)C(=O)C1.
What is the InChIKey of (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid?
The InChIKey is SYSLGMNZHSETFX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2)7-10(17)12(11(18)8-14)16-6-4-3-5-9(15)13(19)20/h9H,3-8,15H2,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid?
(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid is sourced from PubChem (CID 139557599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).