ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate

C21H36N2O4 — CID 146283314

IUPACethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
SMILESCCOC(=O)[C@@H](N)CCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H36N2O4/c1-6-27-20(26)15(22)9-7-8-10-23-16(11-14(2)3)19-17(24)12-21(4,5)13-18(19)25/h14-15,24H,6-13,22H2,1-5H3/b23-16+/t15-/m0/s1
InChIKeyNKKOHAOZWRZSCV-IXSYQRGLSA-N
MW380.53 g/mol
LogP3.74
Rot. Bonds10

About ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate

ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate (PubChem CID 146283314) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
PubChem CID146283314
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Nameethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
SMILESCCOC(=O)[C@@H](N)CCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H36N2O4/c1-6-27-20(26)15(22)9-7-8-10-23-16(11-14(2)3)19-17(24)12-21(4,5)13-18(19)25/h14-15,24H,6-13,22H2,1-5H3/b23-16+/t15-/m0/s1
InChIKeyNKKOHAOZWRZSCV-IXSYQRGLSA-N
XLogP3.74
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.74
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'}

Analyze ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate
CID 135924614
9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
CID 135967719
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
(2S)-2-amino-6-[(4,4-dimethyl-2,6-dioxocyclohexylidene)amino]hexanoic acid
CID 139557599
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
ethyl 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoate
CID 176570974

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate?
The IUPAC name of ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate (CID 146283314) is ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate.
What is the SMILES notation for ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate?
The canonical SMILES for ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate is CCOC(=O)[C@@H](N)CCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate?
The InChIKey is NKKOHAOZWRZSCV-IXSYQRGLSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-6-27-20(26)15(22)9-7-8-10-23-16(11-14(2)3)19-17(24)12-21(4,5)13-18(19)25/h14-15,24H,6-13,22H2,1-5H3/b23-16+/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate?
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate has a molecular weight of 380.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate is sourced from PubChem (CID 146283314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).