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

C15H21NO4 — CID 54846912

IUPAC2-acetamido-3-(2-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(NC(C)=O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-14-8-6-5-7-12(14)10-13(15(18)19)16-11(2)17/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPMSGULCIJYVXGL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds8

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

2-acetamido-3-(2-butoxyphenyl)propanoic acid (PubChem CID 54846912) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-acetamido-3-(2-butoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-butoxyphenyl)propanoic acid
PubChem CID54846912
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-acetamido-3-(2-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(NC(C)=O)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-14-8-6-5-7-12(14)10-13(15(18)19)16-11(2)17/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPMSGULCIJYVXGL-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
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

(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
1-(2-butoxyphenyl)propan-2-one
CID 82161473
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
3-[2-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54848011
2-acetamido-3-[2-(ethylamino)phenyl]propanoic acid
CID 22603328
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
2-acetamido-3-(3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 54846837
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-butoxyphenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-butoxyphenyl)propanoic acid (CID 54846912) is 2-acetamido-3-(2-butoxyphenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-butoxyphenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-butoxyphenyl)propanoic acid is CCCCOc1ccccc1CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-butoxyphenyl)propanoic acid?
The InChIKey is PMSGULCIJYVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-9-20-14-8-6-5-7-12(14)10-13(15(18)19)16-11(2)17/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(2-butoxyphenyl)propanoic acid?
2-acetamido-3-(2-butoxyphenyl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-butoxyphenyl)propanoic acid is sourced from PubChem (CID 54846912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).