3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

C24H28N2O6 — CID 3075202

IUPAC3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C24H28N2O6/c1-3-4-15-32-20-11-7-18(8-12-20)23(29)26-21(24(30)25-14-13-22(27)28)16-17-5-9-19(31-2)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyPLQPVHDAKQRIDG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.24
Rot. Bonds12

About 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 3075202) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID3075202
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C24H28N2O6/c1-3-4-15-32-20-11-7-18(8-12-20)23(29)26-21(24(30)25-14-13-22(27)28)16-17-5-9-19(31-2)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyPLQPVHDAKQRIDG-UHFFFAOYSA-N
XLogP3.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.24
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'}

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Related Compounds

N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908003
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
(Z)-2-acetamido-N-butyl-3-(4-methoxyphenyl)prop-2-enamide
CID 102005340

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 3075202) is 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is CCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is PLQPVHDAKQRIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-4-15-32-20-11-7-18(8-12-20)23(29)26-21(24(30)25-14-13-22(27)28)16-17-5-9-19(31-2)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 3075202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).