(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C22H21BrClN2O4- — CID 2282287

IUPAC(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C22H22BrClN2O4/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)/p-1/b18-12-/t19-/m1/s1
InChIKeyNJHSLLSWBNFJNQ-XLXASQRYSA-M
MW492.78 g/mol
LogP3.15
Rot. Bonds8

About (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 2282287) has the molecular formula C22H21BrClN2O4- and a molecular weight of 492.78 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID2282287
Molecular FormulaC22H21BrClN2O4-
Molecular Weight492.78 g/mol
Exact Mass491.04
IUPAC Name(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C22H22BrClN2O4/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)/p-1/b18-12-/t19-/m1/s1
InChIKeyNJHSLLSWBNFJNQ-XLXASQRYSA-M
XLogP3.15
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 2254854
(2R)-2-[(4-bromobenzoyl)amino]-4-methylpentanoate
CID 7698415
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2279846
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 2282287) is (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is NJHSLLSWBNFJNQ-XLXASQRYSA-M. The full InChI is InChI=1S/C22H22BrClN2O4/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)/p-1/b18-12-/t19-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 492.78 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 2282287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).