2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid

C15H21NO4 — CID 166744676

IUPAC2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
SMILESCC(=O)C(O)CCCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-10(17)14(18)4-2-3-11-5-7-12(8-6-11)9-13(16)15(19)20/h5-8,13-14,18H,2-4,9,16H2,1H3,(H,19,20)
InChIKeyNAIPGAWNRONZAZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.91
Rot. Bonds8

About 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid

2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid (PubChem CID 166744676) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
PubChem CID166744676
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
SMILESCC(=O)C(O)CCCc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-10(17)14(18)4-2-3-11-5-7-12(8-6-11)9-13(16)15(19)20/h5-8,13-14,18H,2-4,9,16H2,1H3,(H,19,20)
InChIKeyNAIPGAWNRONZAZ-UHFFFAOYSA-N
XLogP0.91
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
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(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
CID 170790960
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid (CID 166744676) is 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid is CC(=O)C(O)CCCc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid?
The InChIKey is NAIPGAWNRONZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(17)14(18)4-2-3-11-5-7-12(8-6-11)9-13(16)15(19)20/h5-8,13-14,18H,2-4,9,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid?
2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid is sourced from PubChem (CID 166744676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).