methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate

C29H32N2O4 — CID 160887386

IUPACmethyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate
SMILESC=C(C)CC(N)(C(=O)OC)c1ccccc1.COC(=O)C(/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2.C13H17NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-10(2)9-13(14,12(15)16-3)11-7-5-4-6-8-11/h2-12,15H,1H3;4-8H,1,9,14H2,2-3H3/b17-12+;
InChIKeySNUYFWKNVOWNMN-KCUXUEJTSA-N
MW472.59 g/mol
LogP5.00
Rot. Bonds8

About methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate

methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate (PubChem CID 160887386) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate
PubChem CID160887386
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate
SMILESC=C(C)CC(N)(C(=O)OC)c1ccccc1.COC(=O)C(/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO2.C13H17NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-10(2)9-13(14,12(15)16-3)11-7-5-4-6-8-11/h2-12,15H,1H3;4-8H,1,9,14H2,2-3H3/b17-12+;
InChIKeySNUYFWKNVOWNMN-KCUXUEJTSA-N
XLogP5.00
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl (2S)-2-(butylideneamino)-2-phenylacetate
CID 15012218
2-methylprop-2-enyl 2-(benzylideneamino)-2,2-diphenylacetate
CID 102321894
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
methyl 2-amino-3-cyclobutyloxy-2-phenylpropanoate
CID 55041263

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate?
The IUPAC name of methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate (CID 160887386) is methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate?
The canonical SMILES for methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate is C=C(C)CC(N)(C(=O)OC)c1ccccc1.COC(=O)C(/N=C/c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate?
The InChIKey is SNUYFWKNVOWNMN-KCUXUEJTSA-N. The full InChI is InChI=1S/C16H15NO2.C13H17NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-10(2)9-13(14,12(15)16-3)11-7-5-4-6-8-11/h2-12,15H,1H3;4-8H,1,9,14H2,2-3H3/b17-12+;.
What are the key properties of methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate?
methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate has a molecular weight of 472.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate is sourced from PubChem (CID 160887386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).