2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene

C20H25NO4 — CID 175268419

IUPAC2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene
SMILESC=C.C=C1C=CC=CC1.CC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4.C7H8.C2H4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8;1-7-5-3-2-4-6-7;1-2/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16);2-5H,1,6H2;1-2H2
InChIKeyCXBPAKJGXGRPAE-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.38
Rot. Bonds4

About 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene

2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene (PubChem CID 175268419) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene
PubChem CID175268419
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene
SMILESC=C.C=C1C=CC=CC1.CC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H13NO4.C7H8.C2H4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8;1-7-5-3-2-4-6-7;1-2/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16);2-5H,1,6H2;1-2H2
InChIKeyCXBPAKJGXGRPAE-UHFFFAOYSA-N
XLogP3.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene (CID 175268419) is 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene is C=C.C=C1C=CC=CC1.CC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene?
The InChIKey is CXBPAKJGXGRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C7H8.C2H4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8;1-7-5-3-2-4-6-7;1-2/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16);2-5H,1,6H2;1-2H2.
What are the key properties of 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene?
2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene has a molecular weight of 343.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-hydroxyphenyl)propanoic acid;ethene;5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 175268419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).