(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid

C13H15NO4 — CID 81359774

IUPAC(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(14-12(15)7-8-13(16)17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-7+/t9-/m1/s1
InChIKeyNEHSMUIUIPRZNW-FCZSHJHJSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds5

About (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 81359774) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID81359774
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(14-12(15)7-8-13(16)17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-7+/t9-/m1/s1
InChIKeyNEHSMUIUIPRZNW-FCZSHJHJSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 81370657
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 67417518
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498878
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 81359774) is (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid is COc1ccc([C@@H](C)NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NEHSMUIUIPRZNW-FCZSHJHJSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(14-12(15)7-8-13(16)17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/b8-7+/t9-/m1/s1.
What are the key properties of (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 81359774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).