2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C21H21BrN2O4S — CID 2851875

IUPAC2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H21BrN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQUXDOVGIIXOQKV-UHFFFAOYSA-N
MW477.38 g/mol
LogP3.54
Rot. Bonds9

About 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 2851875) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID2851875
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Name2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H21BrN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyQUXDOVGIIXOQKV-UHFFFAOYSA-N
XLogP3.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid 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-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2897825
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
CID 6109488
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 2851875) is 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QUXDOVGIIXOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 477.38 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2851875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).