3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

C15H19NO5 — CID 103153296

IUPAC3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C15H19NO5/c1-20-12(9-15(18)19)10-16-14(17)8-7-11-5-3-4-6-13(11)21-2/h3-8,12H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyVGRQHKGUSJXPCQ-BQYQJAHWSA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds8

About 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 103153296) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID103153296
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C15H19NO5/c1-20-12(9-15(18)19)10-16-14(17)8-7-11-5-3-4-6-13(11)21-2/h3-8,12H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyVGRQHKGUSJXPCQ-BQYQJAHWSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
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

(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 103773009
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 104682529
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 103153296) is 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is COc1ccccc1/C=C/C(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is VGRQHKGUSJXPCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-12(9-15(18)19)10-16-14(17)8-7-11-5-3-4-6-13(11)21-2/h3-8,12H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 103153296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).