ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate

C21H23ClN2O5 — CID 7493804

IUPACethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C21H23ClN2O5/c1-4-28-21(27)18(13(2)3)24-19(25)16(12-14-7-9-15(22)10-8-14)23-20(26)17-6-5-11-29-17/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25)/b16-12+/t18-/m1/s1
InChIKeyBTEPIFGYYQFFOE-FXFXYLOPSA-N
MW418.88 g/mol
LogP3.41
Rot. Bonds8

About ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate (PubChem CID 7493804) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
PubChem CID7493804
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Nameethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C21H23ClN2O5/c1-4-28-21(27)18(13(2)3)24-19(25)16(12-14-7-9-15(22)10-8-14)23-20(26)17-6-5-11-29-17/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25)/b16-12+/t18-/m1/s1
InChIKeyBTEPIFGYYQFFOE-FXFXYLOPSA-N
XLogP3.41
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate 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-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
3-[[(Z)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propyl acetate
CID 2267677
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 4585499
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
(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)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate (CID 7493804) is ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is BTEPIFGYYQFFOE-FXFXYLOPSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-4-28-21(27)18(13(2)3)24-19(25)16(12-14-7-9-15(22)10-8-14)23-20(26)17-6-5-11-29-17/h5-13,18H,4H2,1-3H3,(H,23,26)(H,24,25)/b16-12+/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 418.88 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7493804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).