(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid

C16H20O3 — CID 152952984

IUPAC(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
SMILESCC(=O)C(=C(C)C)c1ccc(C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C16H20O3/c1-10(2)15(12(4)17)14-7-5-13(6-8-14)9-11(3)16(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyUPBLEECZBKDOBM-NSHDSACASA-N
MW260.33 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid

(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid (PubChem CID 152952984) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
PubChem CID152952984
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
SMILESCC(=O)C(=C(C)C)c1ccc(C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C16H20O3/c1-10(2)15(12(4)17)14-7-5-13(6-8-14)9-11(3)16(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyUPBLEECZBKDOBM-NSHDSACASA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
CID 89268419
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
CID 158288720
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid (CID 152952984) is (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid is CC(=O)C(=C(C)C)c1ccc(C[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid?
The InChIKey is UPBLEECZBKDOBM-NSHDSACASA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)15(12(4)17)14-7-5-13(6-8-14)9-11(3)16(18)19/h5-8,11H,9H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid?
(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 152952984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).