2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid

C24H20N2O7 — CID 3137753

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C24H20N2O7/c27-22(26-18(24(29)30)11-15-5-2-1-3-6-15)17(25-23(28)20-7-4-10-31-20)12-16-8-9-19-21(13-16)33-14-32-19/h1-10,12-13,18H,11,14H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVELFLYBNDMTWJG-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.59
Rot. Bonds8

About 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 3137753) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID3137753
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1
InChIInChI=1S/C24H20N2O7/c27-22(26-18(24(29)30)11-15-5-2-1-3-6-15)17(25-23(28)20-7-4-10-31-20)12-16-8-9-19-21(13-16)33-14-32-19/h1-10,12-13,18H,11,14H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVELFLYBNDMTWJG-UHFFFAOYSA-N
XLogP2.59
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
6-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoate
CID 7438797
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 5448139
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 3137753) is 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccco1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VELFLYBNDMTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-22(26-18(24(29)30)11-15-5-2-1-3-6-15)17(25-23(28)20-7-4-10-31-20)12-16-8-9-19-21(13-16)33-14-32-19/h1-10,12-13,18H,11,14H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 448.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).