tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate

C23H27NO2 — CID 164670720

IUPACtert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-6-17(2)20(22(25)26-23(3,4)5)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-17,20H,1H2,2-5H3/t17-,20-/m0/s1
InChIKeyAYVMFKGKQSHYGC-PXNSSMCTSA-N
MW349.47 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate (PubChem CID 164670720) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate
PubChem CID164670720
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-6-17(2)20(22(25)26-23(3,4)5)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-17,20H,1H2,2-5H3/t17-,20-/m0/s1
InChIKeyAYVMFKGKQSHYGC-PXNSSMCTSA-N
XLogP5.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate (CID 164670720) is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate is C=C[C@H](C)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate?
The InChIKey is AYVMFKGKQSHYGC-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H27NO2/c1-6-17(2)20(22(25)26-23(3,4)5)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-17,20H,1H2,2-5H3/t17-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate?
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate has a molecular weight of 349.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-methylpent-4-enoate is sourced from PubChem (CID 164670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).