2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid

C20H19NO5 — CID 170554760

IUPAC2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid
SMILESCc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)O)cc2)cc(C)c1O
InChIInChI=1S/C20H19NO5/c1-12-9-14(10-13(2)19(12)25)3-8-17(22)15-4-6-16(7-5-15)20(26)21-11-18(23)24/h3-10,25H,11H2,1-2H3,(H,21,26)(H,23,24)/b8-3+
InChIKeyHAQBCXZXJAJSDA-FPYGCLRLSA-N
MW353.37 g/mol
LogP2.72
Rot. Bonds6

About 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid

2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid (PubChem CID 170554760) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid
PubChem CID170554760
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid
SMILESCc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)O)cc2)cc(C)c1O
InChIInChI=1S/C20H19NO5/c1-12-9-14(10-13(2)19(12)25)3-8-17(22)15-4-6-16(7-5-15)20(26)21-11-18(23)24/h3-10,25H,11H2,1-2H3,(H,21,26)(H,23,24)/b8-3+
InChIKeyHAQBCXZXJAJSDA-FPYGCLRLSA-N
XLogP2.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-N-propylbenzamide
CID 53250516
(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
CID 15020307
1-[4-[3-(4-methoxy-3,5-dimethylphenyl)prop-2-enoyl]phenyl]-3-propylurea
CID 175151212
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
CID 47216049

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid (CID 170554760) is 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid is Cc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)O)cc2)cc(C)c1O.
What is the InChIKey of 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid?
The InChIKey is HAQBCXZXJAJSDA-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-9-14(10-13(2)19(12)25)3-8-17(22)15-4-6-16(7-5-15)20(26)21-11-18(23)24/h3-10,25H,11H2,1-2H3,(H,21,26)(H,23,24)/b8-3+.
What are the key properties of 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid?
2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid has a molecular weight of 353.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 170554760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).