(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid

C14H15NO5 — CID 134479356

IUPAC(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
SMILESC/C(NC(=O)C(=O)OCc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(13(17)18)10(2)15-12(16)14(19)20-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-9+
InChIKeyLMDOHQODLZBJNY-MDZDMXLPSA-N
MW277.28 g/mol
LogP1.22
Rot. Bonds4

About (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid

(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid (PubChem CID 134479356) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
PubChem CID134479356
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
SMILESC/C(NC(=O)C(=O)OCc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(13(17)18)10(2)15-12(16)14(19)20-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-9+
InChIKeyLMDOHQODLZBJNY-MDZDMXLPSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2,3-dimethyl-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
CID 77054852
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
benzyl acetate
CID 8785
benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
CID 156544549
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid (CID 134479356) is (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid is C/C(NC(=O)C(=O)OCc1ccccc1)=C(/C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid?
The InChIKey is LMDOHQODLZBJNY-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(13(17)18)10(2)15-12(16)14(19)20-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-9+.
What are the key properties of (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid?
(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid is sourced from PubChem (CID 134479356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).