4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid

C21H19BrN2O6 — CID 2270042

IUPAC4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O6/c22-15-6-4-14(5-7-15)20(27)24-16(21(28)23-9-1-2-19(25)26)10-13-3-8-17-18(11-13)30-12-29-17/h3-8,10-11H,1-2,9,12H2,(H,23,28)(H,24,27)(H,25,26)/b16-10-
InChIKeyJHPOMIOTXYHFPO-YBEGLDIGSA-N
MW475.30 g/mol
LogP2.93
Rot. Bonds8

About 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid (PubChem CID 2270042) has the molecular formula C21H19BrN2O6 and a molecular weight of 475.30 g/mol. Its IUPAC name is 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
PubChem CID2270042
Molecular FormulaC21H19BrN2O6
Molecular Weight475.30 g/mol
Exact Mass474.04
IUPAC Name4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O6/c22-15-6-4-14(5-7-15)20(27)24-16(21(28)23-9-1-2-19(25)26)10-13-3-8-17-18(11-13)30-12-29-17/h3-8,10-11H,1-2,9,12H2,(H,23,28)(H,24,27)(H,25,26)/b16-10-
InChIKeyJHPOMIOTXYHFPO-YBEGLDIGSA-N
XLogP2.93
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2269691
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid (CID 2270042) is 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is JHPOMIOTXYHFPO-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19BrN2O6/c22-15-6-4-14(5-7-15)20(27)24-16(21(28)23-9-1-2-19(25)26)10-13-3-8-17-18(11-13)30-12-29-17/h3-8,10-11H,1-2,9,12H2,(H,23,28)(H,24,27)(H,25,26)/b16-10-.
What are the key properties of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 475.30 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2270042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).