ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate

C23H25FN2O4 — CID 6509520

IUPACethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H25FN2O4/c1-4-30-23(29)20(15(2)3)26-22(28)19(14-16-10-12-18(24)13-11-16)25-21(27)17-8-6-5-7-9-17/h5-15,20H,4H2,1-3H3,(H,25,27)(H,26,28)/b19-14-
InChIKeyODFIGXGZYZCSKG-RGEXLXHISA-N
MW412.46 g/mol
LogP3.30
Rot. Bonds8

About ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate

ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate (PubChem CID 6509520) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
PubChem CID6509520
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H25FN2O4/c1-4-30-23(29)20(15(2)3)26-22(28)19(14-16-10-12-18(24)13-11-16)25-21(27)17-8-6-5-7-9-17/h5-15,20H,4H2,1-3H3,(H,25,27)(H,26,28)/b19-14-
InChIKeyODFIGXGZYZCSKG-RGEXLXHISA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 7500596
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353398
ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
CID 7493804
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 7500697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate (CID 6509520) is ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is ODFIGXGZYZCSKG-RGEXLXHISA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-4-30-23(29)20(15(2)3)26-22(28)19(14-16-10-12-18(24)13-11-16)25-21(27)17-8-6-5-7-9-17/h5-15,20H,4H2,1-3H3,(H,25,27)(H,26,28)/b19-14-.
What are the key properties of ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate?
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 412.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6509520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).