(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C22H22BrFN2O4 — CID 2281282

IUPAC(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C22H22BrFN2O4/c1-13(2)11-19(22(29)30)26-21(28)18(12-14-3-9-17(24)10-4-14)25-20(27)15-5-7-16(23)8-6-15/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-12-/t19-/m1/s1
InChIKeyWMBPJKWVAABOCZ-XLXASQRYSA-N
MW477.33 g/mol
LogP3.97
Rot. Bonds8

About (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 2281282) has the molecular formula C22H22BrFN2O4 and a molecular weight of 477.33 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID2281282
Molecular FormulaC22H22BrFN2O4
Molecular Weight477.33 g/mol
Exact Mass476.07
IUPAC Name(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C22H22BrFN2O4/c1-13(2)11-19(22(29)30)26-21(28)18(12-14-3-9-17(24)10-4-14)25-20(27)15-5-7-16(23)8-6-15/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-12-/t19-/m1/s1
InChIKeyWMBPJKWVAABOCZ-XLXASQRYSA-N
XLogP3.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287
ethyl (2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 7500596
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 92848521
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 2281282) is (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is WMBPJKWVAABOCZ-XLXASQRYSA-N. The full InChI is InChI=1S/C22H22BrFN2O4/c1-13(2)11-19(22(29)30)26-21(28)18(12-14-3-9-17(24)10-4-14)25-20(27)15-5-7-16(23)8-6-15/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b18-12-/t19-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 477.33 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 2281282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).