ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C24H27FN2O4 — CID 7500596

IUPACethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H27FN2O4/c1-4-31-24(30)21(14-16(2)3)27-23(29)20(15-17-10-12-19(25)13-11-17)26-22(28)18-8-6-5-7-9-18/h5-13,15-16,21H,4,14H2,1-3H3,(H,26,28)(H,27,29)/b20-15+/t21-/m0/s1
InChIKeyIVIZZMQBVOENKB-MEPUESOJSA-N
MW426.49 g/mol
LogP3.69
Rot. Bonds9

About ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 7500596) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID7500596
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Nameethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H27FN2O4/c1-4-31-24(30)21(14-16(2)3)27-23(29)20(15-17-10-12-19(25)13-11-17)26-22(28)18-8-6-5-7-9-18/h5-13,15-16,21H,4,14H2,1-3H3,(H,26,28)(H,27,29)/b20-15+/t21-/m0/s1
InChIKeyIVIZZMQBVOENKB-MEPUESOJSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.69
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

(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353398
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 7500596) is ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is IVIZZMQBVOENKB-MEPUESOJSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-4-31-24(30)21(14-16(2)3)27-23(29)20(15-17-10-12-19(25)13-11-17)26-22(28)18-8-6-5-7-9-18/h5-13,15-16,21H,4,14H2,1-3H3,(H,26,28)(H,27,29)/b20-15+/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 426.49 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7500596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).