(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid

C15H18O3 — CID 89268419

IUPAC(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
SMILESC=C(CC(C)=O)c1ccc(C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10(8-12(3)16)14-6-4-13(5-7-14)9-11(2)15(17)18/h4-7,11H,1,8-9H2,2-3H3,(H,17,18)/t11-/m0/s1
InChIKeyUTCJZRGNGCBUHK-NSHDSACASA-N
MW246.31 g/mol
LogP2.94
Rot. Bonds6

About (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid

(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid (PubChem CID 89268419) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
PubChem CID89268419
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
SMILESC=C(CC(C)=O)c1ccc(C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10(8-12(3)16)14-6-4-13(5-7-14)9-11(2)15(17)18/h4-7,11H,1,8-9H2,2-3H3,(H,17,18)/t11-/m0/s1
InChIKeyUTCJZRGNGCBUHK-NSHDSACASA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
CID 152952984
methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
CID 158288720
3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
CID 120690043
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid (CID 89268419) is (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid is C=C(CC(C)=O)c1ccc(C[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid?
The InChIKey is UTCJZRGNGCBUHK-NSHDSACASA-N. The full InChI is InChI=1S/C15H18O3/c1-10(8-12(3)16)14-6-4-13(5-7-14)9-11(2)15(17)18/h4-7,11H,1,8-9H2,2-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid?
(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.94, 6 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-(4-oxopent-1-en-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 89268419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).