(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid

C13H17NO4 — CID 112518794

IUPAC(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
SMILESCOc1ccc(/C=C/CC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-10-7-6-9(12(8-10)18-2)4-3-5-11(14)13(15)16/h3-4,6-8,11H,5,14H2,1-2H3,(H,15,16)/b4-3+
InChIKeyXGKTYUQFTBSSNC-ONEGZZNKSA-N
MW251.28 g/mol
LogP1.52
Rot. Bonds6

About (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid

(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid (PubChem CID 112518794) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
PubChem CID112518794
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
SMILESCOc1ccc(/C=C/CC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-17-10-7-6-9(12(8-10)18-2)4-3-5-11(14)13(15)16/h3-4,6-8,11H,5,14H2,1-2H3,(H,15,16)/b4-3+
InChIKeyXGKTYUQFTBSSNC-ONEGZZNKSA-N
XLogP1.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
(E)-4-(2,4-dimethoxyphenyl)but-3-en-2-amine
CID 83350088
[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl] formate
CID 173173470
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
(E,2S)-2-amino-5-(2,4-difluorophenyl)pent-4-enoic acid
CID 135033268
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenol
CID 56681826
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
CID 10780042

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid?
The IUPAC name of (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid (CID 112518794) is (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid is COc1ccc(/C=C/CC(N)C(=O)O)c(OC)c1.
What is the InChIKey of (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid?
The InChIKey is XGKTYUQFTBSSNC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-10-7-6-9(12(8-10)18-2)4-3-5-11(14)13(15)16/h3-4,6-8,11H,5,14H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid?
(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 112518794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).