(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

C14H16FNO5 — CID 107822334

IUPAC(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CCO)C(=O)O)cc1F
InChIInChI=1S/C14H16FNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-11(6-7-17)14(19)20/h2-5,8,11,17H,6-7H2,1H3,(H,16,18)(H,19,20)/b5-3+/t11-/m0/s1
InChIKeyGIDVXPIAKHIQDS-TZNOJPMFSA-N
MW297.28 g/mol
LogP0.80
Rot. Bonds7

About (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822334) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
PubChem CID107822334
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CCO)C(=O)O)cc1F
InChIInChI=1S/C14H16FNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-11(6-7-17)14(19)20/h2-5,8,11,17H,6-7H2,1H3,(H,16,18)(H,19,20)/b5-3+/t11-/m0/s1
InChIKeyGIDVXPIAKHIQDS-TZNOJPMFSA-N
XLogP0.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 76954397
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62523655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (CID 107822334) is (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is COc1ccc(/C=C/C(=O)N[C@@H](CCO)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is GIDVXPIAKHIQDS-TZNOJPMFSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-21-12-4-2-9(8-10(12)15)3-5-13(18)16-11(6-7-17)14(19)20/h2-5,8,11,17H,6-7H2,1H3,(H,16,18)(H,19,20)/b5-3+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 297.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).