(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

C15H19NO5 — CID 104965044

IUPAC(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C15H19NO5/c1-3-21-12-7-4-11(5-8-12)6-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-6+/t10-,14+/m1/s1
InChIKeyUEBWNWAMISMAIF-GWNGEMBASA-N
MW293.32 g/mol
LogP1.05
Rot. Bonds7

About (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965044) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID104965044
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C15H19NO5/c1-3-21-12-7-4-11(5-8-12)6-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-6+/t10-,14+/m1/s1
InChIKeyUEBWNWAMISMAIF-GWNGEMBASA-N
XLogP1.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.05
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

(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766867
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid (CID 104965044) is (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is CCOc1ccc(/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is UEBWNWAMISMAIF-GWNGEMBASA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-12-7-4-11(5-8-12)6-9-13(18)16-14(10(2)17)15(19)20/h4-10,14,17H,3H2,1-2H3,(H,16,18)(H,19,20)/b9-6+/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).