2-acetamido-3-(3-hexoxyphenyl)propanoic acid

C17H25NO4 — CID 54846799

IUPAC2-acetamido-3-(3-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1cccc(CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-10-22-15-9-7-8-14(11-15)12-16(17(20)21)18-13(2)19/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYJGSHJKLIOTCCX-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.78
Rot. Bonds10

About 2-acetamido-3-(3-hexoxyphenyl)propanoic acid

2-acetamido-3-(3-hexoxyphenyl)propanoic acid (PubChem CID 54846799) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-acetamido-3-(3-hexoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-hexoxyphenyl)propanoic acid
PubChem CID54846799
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-acetamido-3-(3-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1cccc(CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-10-22-15-9-7-8-14(11-15)12-16(17(20)21)18-13(2)19/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYJGSHJKLIOTCCX-UHFFFAOYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-(3-octoxyphenyl)acetic acid
CID 11975056
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-hexoxyphenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-hexoxyphenyl)propanoic acid (CID 54846799) is 2-acetamido-3-(3-hexoxyphenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-hexoxyphenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-hexoxyphenyl)propanoic acid is CCCCCCOc1cccc(CC(NC(C)=O)C(=O)O)c1.
What is the InChIKey of 2-acetamido-3-(3-hexoxyphenyl)propanoic acid?
The InChIKey is YJGSHJKLIOTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-5-6-10-22-15-9-7-8-14(11-15)12-16(17(20)21)18-13(2)19/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-acetamido-3-(3-hexoxyphenyl)propanoic acid?
2-acetamido-3-(3-hexoxyphenyl)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-hexoxyphenyl)propanoic acid is sourced from PubChem (CID 54846799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).