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

C14H17NO4 — CID 92919830

IUPAC(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCOc1cccc(/C=C/C(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-19-12-6-4-5-11(9-12)7-8-13(16)15-10(2)14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-7+/t10-/m1/s1
InChIKeyJHMTXFWQNDUQJV-QROSGCPLSA-N
MW263.29 g/mol
LogP1.69
Rot. Bonds6

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

(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 92919830) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID92919830
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCOc1cccc(/C=C/C(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-19-12-6-4-5-11(9-12)7-8-13(16)15-10(2)14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-7+/t10-/m1/s1
InChIKeyJHMTXFWQNDUQJV-QROSGCPLSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 92919830) is (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid is CCOc1cccc(/C=C/C(=O)N[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JHMTXFWQNDUQJV-QROSGCPLSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-19-12-6-4-5-11(9-12)7-8-13(16)15-10(2)14(17)18/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-7+/t10-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).