methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate

C16H21NO6 — CID 58699866

IUPACmethyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccccc1OC(C)C)OC
InChIInChI=1S/C16H21NO6/c1-11(2)23-14-8-6-5-7-12(14)10-17(22-4)15(19)9-13(18)16(20)21-3/h5-9,11,18H,10H2,1-4H3/b13-9-
InChIKeyOSPGXESMGGKYHO-LCYFTJDESA-N
MW323.35 g/mol
LogP1.98
Rot. Bonds7

About methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate

methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate (PubChem CID 58699866) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate
PubChem CID58699866
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccccc1OC(C)C)OC
InChIInChI=1S/C16H21NO6/c1-11(2)23-14-8-6-5-7-12(14)10-17(22-4)15(19)9-13(18)16(20)21-3/h5-9,11,18H,10H2,1-4H3/b13-9-
InChIKeyOSPGXESMGGKYHO-LCYFTJDESA-N
XLogP1.98
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
2-(dimethylamino)-3-(2-propan-2-yloxyphenyl)propanoic acid
CID 83969872
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
N,N-dimethyl-2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43778094
2-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 54856739
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119225488
methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
CID 43786699
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55931991
2-[ethyl(methyl)amino]-2-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 56521548
N-benzyl-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60538872

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate (CID 58699866) is methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccccc1OC(C)C)OC.
What is the InChIKey of methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate?
The InChIKey is OSPGXESMGGKYHO-LCYFTJDESA-N. The full InChI is InChI=1S/C16H21NO6/c1-11(2)23-14-8-6-5-7-12(14)10-17(22-4)15(19)9-13(18)16(20)21-3/h5-9,11,18H,10H2,1-4H3/b13-9-.
What are the key properties of methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate?
methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate has a molecular weight of 323.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-4-[methoxy-[(2-propan-2-yloxyphenyl)methyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 58699866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).