2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid

C16H21NO6 — CID 70589804

IUPAC2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
SMILESCCOC(=O)/C=C(/C)NC(C(=O)O)c1ccc(O)c(COC)c1
InChIInChI=1S/C16H21NO6/c1-4-23-14(19)7-10(2)17-15(16(20)21)11-5-6-13(18)12(8-11)9-22-3/h5-8,15,17-18H,4,9H2,1-3H3,(H,20,21)/b10-7-
InChIKeyBUQDDKVJTQNYJL-YFHOEESVSA-N
MW323.35 g/mol
LogP1.72
Rot. Bonds8

About 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid

2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid (PubChem CID 70589804) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
PubChem CID70589804
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
SMILESCCOC(=O)/C=C(/C)NC(C(=O)O)c1ccc(O)c(COC)c1
InChIInChI=1S/C16H21NO6/c1-4-23-14(19)7-10(2)17-15(16(20)21)11-5-6-13(18)12(8-11)9-22-3/h5-8,15,17-18H,4,9H2,1-3H3,(H,20,21)/b10-7-
InChIKeyBUQDDKVJTQNYJL-YFHOEESVSA-N
XLogP1.72
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid with MolForge

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Related Compounds

2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
CID 70589805
2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid
CID 86736919
2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 70586938
CID 131883402
CID 131883402
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 102269127
CID 70551914
CID 70551914
4-butan-2-yl-2-(methoxymethyl)phenol;ethane
CID 145144521
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid (CID 70589804) is 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid is CCOC(=O)/C=C(/C)NC(C(=O)O)c1ccc(O)c(COC)c1.
What is the InChIKey of 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid?
The InChIKey is BUQDDKVJTQNYJL-YFHOEESVSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-23-14(19)7-10(2)17-15(16(20)21)11-5-6-13(18)12(8-11)9-22-3/h5-8,15,17-18H,4,9H2,1-3H3,(H,20,21)/b10-7-.
What are the key properties of 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid?
2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid is sourced from PubChem (CID 70589804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).