1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate

C23H35N3O4 — CID 16748795

IUPAC1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)c1ccccn1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)29-20(27)16-18(13-9-12-17-10-5-4-6-11-17)22(28)30-26-21(24)19-14-7-8-15-25-19/h7-8,14-15,17-18H,4-6,9-13,16H2,1-3H3,(H2,24,26)/t18-/m1/s1
InChIKeyGJLORKOYSVGJFD-GOSISDBHSA-N
MW417.55 g/mol
LogP4.34
Rot. Bonds9

About 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate

1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate (PubChem CID 16748795) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
PubChem CID16748795
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)c1ccccn1
InChIInChI=1S/C23H35N3O4/c1-23(2,3)29-20(27)16-18(13-9-12-17-10-5-4-6-11-17)22(28)30-26-21(24)19-14-7-8-15-25-19/h7-8,14-15,17-18H,4-6,9-13,16H2,1-3H3,(H2,24,26)/t18-/m1/s1
InChIKeyGJLORKOYSVGJFD-GOSISDBHSA-N
XLogP4.34
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
CID 22770799
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
CID 23378037
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;(2R)-5-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 172930278
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16749428
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
CID 173184371
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
[(Z)-[amino(pyridin-2-yl)methylidene]amino] cyclopropanecarboxylate
CID 5349701
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 172931268
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
CID 173240680
tert-butyl (3R)-6-cyclohexyl-3-(5-methyl-1,3-oxazol-2-yl)hexanoate
CID 141041346
tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
CID 23526959
tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 91284191

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The IUPAC name of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate (CID 16748795) is 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate.
What is the SMILES notation for 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The canonical SMILES for 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)c1ccccn1.
What is the InChIKey of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The InChIKey is GJLORKOYSVGJFD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-23(2,3)29-20(27)16-18(13-9-12-17-10-5-4-6-11-17)22(28)30-26-21(24)19-14-7-8-15-25-19/h7-8,14-15,17-18H,4-6,9-13,16H2,1-3H3,(H2,24,26)/t18-/m1/s1.
What are the key properties of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate has a molecular weight of 417.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate is sourced from PubChem (CID 16748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).