2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid

C22H24N2O5 — CID 2909548

IUPAC2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-13-29-18-11-9-17(10-12-18)21(27)24-19(22(28)23-15-20(25)26)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyCMTMOWQTXWEXFT-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.84
Rot. Bonds10

About 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid

2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid (PubChem CID 2909548) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
PubChem CID2909548
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-13-29-18-11-9-17(10-12-18)21(27)24-19(22(28)23-15-20(25)26)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyCMTMOWQTXWEXFT-UHFFFAOYSA-N
XLogP2.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.84
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

2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2257783
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
4-butoxy-N-[(2E,4E)-1-(ethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2245743
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 6374728
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908003
4-butoxy-N-[(2E,4E)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2255059
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid (CID 2909548) is 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid is CCCCOc1ccc(C(=O)NC(=Cc2ccccc2)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The InChIKey is CMTMOWQTXWEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-3-13-29-18-11-9-17(10-12-18)21(27)24-19(22(28)23-15-20(25)26)14-16-7-5-4-6-8-16/h4-12,14H,2-3,13,15H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 2909548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).