methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate

C20H28N2O4 — CID 16754694

IUPACmethyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1cccc(/C=N/[C@H](C(=O)OC)C(C)C)c1)C(C)C
InChIInChI=1S/C20H28N2O4/c1-13(2)17(19(23)25-5)21-11-15-8-7-9-16(10-15)12-22-18(14(3)4)20(24)26-6/h7-14,17-18H,1-6H3/b21-11+,22-12+/t17-,18-/m0/s1
InChIKeyFIINRPISIJXQTB-RPCWHEIMSA-N
MW360.45 g/mol
LogP2.92
Rot. Bonds8

About methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate

methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate (PubChem CID 16754694) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
PubChem CID16754694
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1cccc(/C=N/[C@H](C(=O)OC)C(C)C)c1)C(C)C
InChIInChI=1S/C20H28N2O4/c1-13(2)17(19(23)25-5)21-11-15-8-7-9-16(10-15)12-22-18(14(3)4)20(24)26-6/h7-14,17-18H,1-6H3/b21-11+,22-12+/t17-,18-/m0/s1
InChIKeyFIINRPISIJXQTB-RPCWHEIMSA-N
XLogP2.92
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
CID 175059701
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
CID 11100242
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
N-butan-2-yl-1-[3-(butan-2-yliminomethyl)phenyl]methanimine
CID 102190554
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
1-(3-methoxyphenyl)-N-propan-2-ylmethanimine
CID 23423541
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
benzene;methyl 3-methyl-2-(sulfonylamino)butanoate
CID 174810746
methyl 2-(benzylideneamino)hexanoate
CID 23074255

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate (CID 16754694) is methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate is COC(=O)[C@@H](/N=C/c1cccc(/C=N/[C@H](C(=O)OC)C(C)C)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate?
The InChIKey is FIINRPISIJXQTB-RPCWHEIMSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)17(19(23)25-5)21-11-15-8-7-9-16(10-15)12-22-18(14(3)4)20(24)26-6/h7-14,17-18H,1-6H3/b21-11+,22-12+/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate?
methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate has a molecular weight of 360.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 16754694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).