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

C17H15FN2O5 — CID 3137771

IUPAC2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H15FN2O5/c1-10(17(23)24)19-15(21)13(9-11-4-6-12(18)7-5-11)20-16(22)14-3-2-8-25-14/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJWBCLBLAYXJQGK-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.78
Rot. Bonds6

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

2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid (PubChem CID 3137771) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
PubChem CID3137771
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C17H15FN2O5/c1-10(17(23)24)19-15(21)13(9-11-4-6-12(18)7-5-11)20-16(22)14-3-2-8-25-14/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJWBCLBLAYXJQGK-UHFFFAOYSA-N
XLogP1.78
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.78
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
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(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
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 6361002
(2R)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
CID 92848509
ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
CID 7493804
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid (CID 3137771) is 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)C(=Cc1ccc(F)cc1)NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JWBCLBLAYXJQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-10(17(23)24)19-15(21)13(9-11-4-6-12(18)7-5-11)20-16(22)14-3-2-8-25-14/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid?
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 346.31 g/mol, XLogP of 1.78, 6 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]propanoic acid is sourced from PubChem (CID 3137771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).