methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate

C19H24N2O6 — CID 59706510

IUPACmethyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(C(=O)NCC(N)=O)cc1)=C(\OC(C)=O)C(C)C
InChIInChI=1S/C19H24N2O6/c1-11(2)17(27-12(3)22)15(19(25)26-4)9-13-5-7-14(8-6-13)18(24)21-10-16(20)23/h5-8,11H,9-10H2,1-4H3,(H2,20,23)(H,21,24)/b17-15-
InChIKeyOQOBQVKYSLFCDC-ICFOKQHNSA-N
MW376.41 g/mol
LogP1.09
Rot. Bonds8

About methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate

methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate (PubChem CID 59706510) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate
PubChem CID59706510
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namemethyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate
SMILESCOC(=O)/C(Cc1ccc(C(=O)NCC(N)=O)cc1)=C(\OC(C)=O)C(C)C
InChIInChI=1S/C19H24N2O6/c1-11(2)17(27-12(3)22)15(19(25)26-4)9-13-5-7-14(8-6-13)18(24)21-10-16(20)23/h5-8,11H,9-10H2,1-4H3,(H2,20,23)(H,21,24)/b17-15-
InChIKeyOQOBQVKYSLFCDC-ICFOKQHNSA-N
XLogP1.09
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate?
The IUPAC name of methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate (CID 59706510) is methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate.
What is the SMILES notation for methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate?
The canonical SMILES for methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate is COC(=O)/C(Cc1ccc(C(=O)NCC(N)=O)cc1)=C(\OC(C)=O)C(C)C.
What is the InChIKey of methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate?
The InChIKey is OQOBQVKYSLFCDC-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-11(2)17(27-12(3)22)15(19(25)26-4)9-13-5-7-14(8-6-13)18(24)21-10-16(20)23/h5-8,11H,9-10H2,1-4H3,(H2,20,23)(H,21,24)/b17-15-.
What are the key properties of methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate?
methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate is sourced from PubChem (CID 59706510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).