(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid

C16H21NO5 — CID 92926240

IUPAC(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-4-21-13-8-6-12(10-14(13)22-5-2)7-9-15(18)17-11(3)16(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b9-7+/t11-/m1/s1
InChIKeyOXPXUQNMNXSQIX-MXMFLMJRSA-N
MW307.35 g/mol
LogP2.09
Rot. Bonds8

About (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 92926240) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID92926240
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-4-21-13-8-6-12(10-14(13)22-5-2)7-9-15(18)17-11(3)16(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b9-7+/t11-/m1/s1
InChIKeyOXPXUQNMNXSQIX-MXMFLMJRSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 92926240) is (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid is CCOc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1OCC.
What is the InChIKey of (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is OXPXUQNMNXSQIX-MXMFLMJRSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-21-13-8-6-12(10-14(13)22-5-2)7-9-15(18)17-11(3)16(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b9-7+/t11-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92926240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).