5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate

C24H29NO4 — CID 73300495

IUPAC5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
SMILESCOC(=O)C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-17(22(26)28-5)16-20(23(27)29-24(2,3)4)25-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3
InChIKeyGHTMDQHAVBSOMT-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.43
Rot. Bonds7

About 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate

5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate (PubChem CID 73300495) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
PubChem CID73300495
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
SMILESCOC(=O)C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-17(22(26)28-5)16-20(23(27)29-24(2,3)4)25-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3
InChIKeyGHTMDQHAVBSOMT-UHFFFAOYSA-N
XLogP4.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 101231885
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate (CID 73300495) is 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate is COC(=O)C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate?
The InChIKey is GHTMDQHAVBSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17(22(26)28-5)16-20(23(27)29-24(2,3)4)25-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate?
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate has a molecular weight of 395.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate is sourced from PubChem (CID 73300495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).