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

C23H35N3O4 — CID 22770799

IUPAC1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-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-/m0/s1
InChIKeyGJLORKOYSVGJFD-SFHVURJKSA-N
MW417.55 g/mol
LogP4.34
Rot. Bonds9

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

1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate (PubChem CID 22770799) 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 (2S)-2-(3-cyclohexylpropyl)butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
PubChem CID22770799
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-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-/m0/s1
InChIKeyGJLORKOYSVGJFD-SFHVURJKSA-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

CID 5346524
CID 5346524
CID 9549609
CID 9549609
CID 9567393
CID 9567393
CID 9586553
CID 9586553
CID 9586802
CID 9586802
CID 9586808
CID 9586808
CID 9587054
CID 9587054
CID 9587073
CID 9587073
CID 9587198
CID 9587198
CID 9587232
CID 9587232
CID 9587589
CID 9587589
CID 5346133
CID 5346133

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate?
The IUPAC name of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate (CID 22770799) is 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate.
What is the SMILES notation for 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate?
The canonical SMILES for 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-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 (2S)-2-(3-cyclohexylpropyl)butanedioate?
The InChIKey is GJLORKOYSVGJFD-SFHVURJKSA-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-/m0/s1.
What are the key properties of 1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate?
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-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 (2S)-2-(3-cyclohexylpropyl)butanedioate is sourced from PubChem (CID 22770799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).