(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C21H24N2O6 — CID 7493686

IUPAC(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C21H24N2O6/c1-13(2)11-17(21(26)27)23-19(24)16(22-20(25)18-5-4-10-29-18)12-14-6-8-15(28-3)9-7-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b16-12+/t17-/m1/s1
InChIKeyZJBIJSUYQLDEFH-NWNNTGRJSA-N
MW400.43 g/mol
LogP2.67
Rot. Bonds9

About (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 7493686) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID7493686
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C21H24N2O6/c1-13(2)11-17(21(26)27)23-19(24)16(22-20(25)18-5-4-10-29-18)12-14-6-8-15(28-3)9-7-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b16-12+/t17-/m1/s1
InChIKeyZJBIJSUYQLDEFH-NWNNTGRJSA-N
XLogP2.67
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360930
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(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-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
N-[(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5338409
methyl (Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 2180781
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 92848521
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 7493686) is (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZJBIJSUYQLDEFH-NWNNTGRJSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13(2)11-17(21(26)27)23-19(24)16(22-20(25)18-5-4-10-29-18)12-14-6-8-15(28-3)9-7-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b16-12+/t17-/m1/s1.
What are the key properties of (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 400.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7493686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).