3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid

C15H19NO3 — CID 86782567

IUPAC3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
SMILESCC(C)=CC(=O)NC(CC(=O)O)c1ccccc1C
InChIInChI=1S/C15H19NO3/c1-10(2)8-14(17)16-13(9-15(18)19)12-7-5-4-6-11(12)3/h4-8,13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFQOZPLJIFXBCIY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.59
Rot. Bonds5

About 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid

3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid (PubChem CID 86782567) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
PubChem CID86782567
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
SMILESCC(C)=CC(=O)NC(CC(=O)O)c1ccccc1C
InChIInChI=1S/C15H19NO3/c1-10(2)8-14(17)16-13(9-15(18)19)12-7-5-4-6-11(12)3/h4-8,13H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFQOZPLJIFXBCIY-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532109
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
(3S)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71458888
(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124682952
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid (CID 86782567) is 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid is CC(C)=CC(=O)NC(CC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid?
The InChIKey is FQOZPLJIFXBCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)8-14(17)16-13(9-15(18)19)12-7-5-4-6-11(12)3/h4-8,13H,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid?
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 86782567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).