(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid

C16H22N2O5 — CID 25051030

IUPAC(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@H](CCCCN)C(=O)O)ccc1O
InChIInChI=1S/C16H22N2O5/c1-23-14-10-11(5-7-13(14)19)6-8-15(20)18-12(16(21)22)4-2-3-9-17/h5-8,10,12,19H,2-4,9,17H2,1H3,(H,18,20)(H,21,22)/b8-6+/t12-/m1/s1
InChIKeyJLIVGXIQGDYOGO-WAFBPQNNSA-N
MW322.36 g/mol
LogP1.11
Rot. Bonds9

About (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 25051030) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID25051030
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@H](CCCCN)C(=O)O)ccc1O
InChIInChI=1S/C16H22N2O5/c1-23-14-10-11(5-7-13(14)19)6-8-15(20)18-12(16(21)22)4-2-3-9-17/h5-8,10,12,19H,2-4,9,17H2,1H3,(H,18,20)(H,21,22)/b8-6+/t12-/m1/s1
InChIKeyJLIVGXIQGDYOGO-WAFBPQNNSA-N
XLogP1.11
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
methyl 6-amino-2-[[(4R)-5-ethoxy-4-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoate
CID 166630653
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
CID 170359014
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid (CID 25051030) is (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid is COc1cc(/C=C/C(=O)N[C@H](CCCCN)C(=O)O)ccc1O.
What is the InChIKey of (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is JLIVGXIQGDYOGO-WAFBPQNNSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-23-14-10-11(5-7-13(14)19)6-8-15(20)18-12(16(21)22)4-2-3-9-17/h5-8,10,12,19H,2-4,9,17H2,1H3,(H,18,20)(H,21,22)/b8-6+/t12-/m1/s1.
What are the key properties of (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid?
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 25051030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).