methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate

C12H14N2O3 — CID 70253716

IUPACmethyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC(=O)CN
InChIInChI=1S/C12H14N2O3/c1-17-12(16)7-6-9-4-2-3-5-10(9)14-11(15)8-13/h2-7H,8,13H2,1H3,(H,14,15)/b7-6+
InChIKeyNNKZHHDVPDNQIE-VOTSOKGWSA-N
MW234.25 g/mol
LogP0.77
Rot. Bonds4

About methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate (PubChem CID 70253716) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
PubChem CID70253716
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NC(=O)CN
InChIInChI=1S/C12H14N2O3/c1-17-12(16)7-6-9-4-2-3-5-10(9)14-11(15)8-13/h2-7H,8,13H2,1H3,(H,14,15)/b7-6+
InChIKeyNNKZHHDVPDNQIE-VOTSOKGWSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.77
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)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate (CID 70253716) is methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NC(=O)CN.
What is the InChIKey of methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate?
The InChIKey is NNKZHHDVPDNQIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-12(16)7-6-9-4-2-3-5-10(9)14-11(15)8-13/h2-7H,8,13H2,1H3,(H,14,15)/b7-6+.
What are the key properties of methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate has a molecular weight of 234.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 70253716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).