4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

C21H21BrN2O5 — CID 2909772

IUPAC4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H21BrN2O5/c1-29-17-10-4-14(5-11-17)13-18(21(28)23-12-2-3-19(25)26)24-20(27)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyRLYZRVBJFAJZSU-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.21
Rot. Bonds9

About 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 2909772) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID2909772
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H21BrN2O5/c1-29-17-10-4-14(5-11-17)13-18(21(28)23-12-2-3-19(25)26)24-20(27)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyRLYZRVBJFAJZSU-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

6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5078924

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 2909772) is 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is RLYZRVBJFAJZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-29-17-10-4-14(5-11-17)13-18(21(28)23-12-2-3-19(25)26)24-20(27)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)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-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2909772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).