2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C19H21NO4 — CID 77250264

IUPAC2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C)cc(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C19H21NO4/c1-12-7-13(2)9-15(8-12)11-18(22)20-17(19(23)24)10-14-3-5-16(21)6-4-14/h3-9,17,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyKTPSQKCXQVVWOG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 77250264) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID77250264
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C)cc(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C19H21NO4/c1-12-7-13(2)9-15(8-12)11-18(22)20-17(19(23)24)10-14-3-5-16(21)6-4-14/h3-9,17,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyKTPSQKCXQVVWOG-UHFFFAOYSA-N
XLogP2.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319
2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 84568095
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-3-(4-hydroxyphenyl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 30047489
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 77250264) is 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1cc(C)cc(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1.
What is the InChIKey of 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KTPSQKCXQVVWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-7-13(2)9-15(8-12)11-18(22)20-17(19(23)24)10-14-3-5-16(21)6-4-14/h3-9,17,21H,10-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 77250264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).