(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

C14H17NO5 — CID 80750638

IUPAC(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](CO)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-20-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)19/h3-8,12,16H,2,9H2,1H3,(H,15,17)(H,18,19)/b8-5+/t12-/m1/s1
InChIKeySOHKRHNAWIBASI-FZKGZDJFSA-N
MW279.29 g/mol
LogP0.66
Rot. Bonds7

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

(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (PubChem CID 80750638) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
PubChem CID80750638
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](CO)C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-20-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)19/h3-8,12,16H,2,9H2,1H3,(H,15,17)(H,18,19)/b8-5+/t12-/m1/s1
InChIKeySOHKRHNAWIBASI-FZKGZDJFSA-N
XLogP0.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.66
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

methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766867
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
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
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (CID 80750638) is (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is CCOc1ccc(/C=C/C(=O)N[C@H](CO)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is SOHKRHNAWIBASI-FZKGZDJFSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-20-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)19/h3-8,12,16H,2,9H2,1H3,(H,15,17)(H,18,19)/b8-5+/t12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80750638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).