4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid

C21H21BrN2O5 — CID 2888643

IUPAC4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccccc1C(=O)NC(=Cc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C21H21BrN2O5/c1-29-18-6-3-2-5-16(18)20(27)24-17(13-14-8-10-15(22)11-9-14)21(28)23-12-4-7-19(25)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyVRZJEJFWRKZXKB-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.21
Rot. Bonds9

About 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid

4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid (PubChem CID 2888643) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
PubChem CID2888643
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccccc1C(=O)NC(=Cc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C21H21BrN2O5/c1-29-18-6-3-2-5-16(18)20(27)24-17(13-14-8-10-15(22)11-9-14)21(28)23-12-4-7-19(25)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyVRZJEJFWRKZXKB-UHFFFAOYSA-N
XLogP3.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2270494
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 1352051
4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
CID 2887889
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid (CID 2888643) is 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid is COc1ccccc1C(=O)NC(=Cc1ccc(Br)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is VRZJEJFWRKZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-29-18-6-3-2-5-16(18)20(27)24-17(13-14-8-10-15(22)11-9-14)21(28)23-12-4-7-19(25)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 461.31 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2888643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).