4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid

C18H18N2O5 — CID 2885296

IUPAC4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H18N2O5/c21-16(22)9-4-10-19-17(23)14(12-13-6-2-1-3-7-13)20-18(24)15-8-5-11-25-15/h1-3,5-8,11-12H,4,9-10H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyOZNRFGVHNOWTGD-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.03
Rot. Bonds8

About 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid

4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid (PubChem CID 2885296) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
PubChem CID2885296
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C18H18N2O5/c21-16(22)9-4-10-19-17(23)14(12-13-6-2-1-3-7-13)20-18(24)15-8-5-11-25-15/h1-3,5-8,11-12H,4,9-10H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyOZNRFGVHNOWTGD-UHFFFAOYSA-N
XLogP2.03
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
3-[[(Z)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propyl acetate
CID 2267677
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 4585499
[4-[(E)-3-(benzylamino)-2-(furan-2-carbonylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 1134915
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid (CID 2885296) is 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1.
What is the InChIKey of 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid?
The InChIKey is OZNRFGVHNOWTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-16(22)9-4-10-19-17(23)14(12-13-6-2-1-3-7-13)20-18(24)15-8-5-11-25-15/h1-3,5-8,11-12H,4,9-10H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid?
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2885296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).