2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid

C23H19FN2O5 — CID 2887477

IUPAC2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1
InChIInChI=1S/C23H19FN2O5/c24-17-10-8-16(9-11-17)13-18(25-22(28)20-7-4-12-31-20)21(27)26-19(23(29)30)14-15-5-2-1-3-6-15/h1-13,19H,14H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNDGQCXPEQNYEOL-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.00
Rot. Bonds8

About 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 2887477) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID2887477
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1
InChIInChI=1S/C23H19FN2O5/c24-17-10-8-16(9-11-17)13-18(25-22(28)20-7-4-12-31-20)21(27)26-19(23(29)30)14-15-5-2-1-3-6-15/h1-13,19H,14H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNDGQCXPEQNYEOL-UHFFFAOYSA-N
XLogP3.00
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.00
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

(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360930
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7493686
(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 7237806
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 2887477) is 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NDGQCXPEQNYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c24-17-10-8-16(9-11-17)13-18(25-22(28)20-7-4-12-31-20)21(27)26-19(23(29)30)14-15-5-2-1-3-6-15/h1-13,19H,14H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 422.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2887477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).