methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate

C15H18N2O4 — CID 154876872

IUPACmethyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cc1ccccc1CC(N)=O
InChIInChI=1S/C15H18N2O4/c1-21-15(20)7-4-8-17-14(19)10-12-6-3-2-5-11(12)9-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+
InChIKeyKVMUWZYKUUZFKI-QPJJXVBHSA-N
MW290.32 g/mol
LogP0.10
Rot. Bonds7

About methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate (PubChem CID 154876872) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
PubChem CID154876872
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cc1ccccc1CC(N)=O
InChIInChI=1S/C15H18N2O4/c1-21-15(20)7-4-8-17-14(19)10-12-6-3-2-5-11(12)9-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+
InChIKeyKVMUWZYKUUZFKI-QPJJXVBHSA-N
XLogP0.10
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate
CID 154876934
methyl (E)-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]but-2-enoate
CID 118667816
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
methyl (E)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]but-2-enoate
CID 146099624
methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate
CID 146099633
methyl (E)-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]but-2-enoate
CID 118667802
2-[2-(aminomethyl)phenyl]-N-(3-methylbut-2-enyl)acetamide
CID 106186730
2-[2-(2-oxopropyl)phenyl]acetamide
CID 174561343
methyl (E)-4-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]but-2-enoate
CID 118667820
methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate
CID 118667836
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
2-[2-(3-methoxybutan-2-ylamino)phenyl]acetamide
CID 113354885

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate (CID 154876872) is methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cc1ccccc1CC(N)=O.
What is the InChIKey of methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate?
The InChIKey is KVMUWZYKUUZFKI-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-15(20)7-4-8-17-14(19)10-12-6-3-2-5-11(12)9-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+.
What are the key properties of methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 154876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).