2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid

C16H21NO3 — CID 90304880

IUPAC2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid
SMILESC=C(c1ccc(CC(N)C(=O)O)cc1)C(C)C(=O)CC
InChIInChI=1S/C16H21NO3/c1-4-15(18)11(3)10(2)13-7-5-12(6-8-13)9-14(17)16(19)20/h5-8,11,14H,2,4,9,17H2,1,3H3,(H,19,20)
InChIKeyKSPJEQIQONDCTG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.27
Rot. Bonds7

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

2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid (PubChem CID 90304880) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid
PubChem CID90304880
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid
SMILESC=C(c1ccc(CC(N)C(=O)O)cc1)C(C)C(=O)CC
InChIInChI=1S/C16H21NO3/c1-4-15(18)11(3)10(2)13-7-5-12(6-8-13)9-14(17)16(19)20/h5-8,11,14H,2,4,9,17H2,1,3H3,(H,19,20)
InChIKeyKSPJEQIQONDCTG-UHFFFAOYSA-N
XLogP2.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 67120739
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-methylbutanoic acid
CID 161457314
2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
CID 22411398
2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
CID 46185415
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid (CID 90304880) is 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid is C=C(c1ccc(CC(N)C(=O)O)cc1)C(C)C(=O)CC.
What is the InChIKey of 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid?
The InChIKey is KSPJEQIQONDCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-15(18)11(3)10(2)13-7-5-12(6-8-13)9-14(17)16(19)20/h5-8,11,14H,2,4,9,17H2,1,3H3,(H,19,20).
What are the key properties of 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 90304880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).