2-[3-(2-butoxypropanoylamino)phenyl]acetic acid

C15H21NO4 — CID 119351585

IUPAC2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
SMILESCCCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyAGQZPBDQJJBHKR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.46
Rot. Bonds8

About 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid

2-[3-(2-butoxypropanoylamino)phenyl]acetic acid (PubChem CID 119351585) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
PubChem CID119351585
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
SMILESCCCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyAGQZPBDQJJBHKR-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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

2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
CID 119351982
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
CID 107145776
2-[2-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119218365
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]acetic acid
CID 79202787
N-(3-carbamothioylphenyl)-2-pentoxypropanamide
CID 43275158
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid (CID 119351585) is 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid is CCCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid?
The InChIKey is AGQZPBDQJJBHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid?
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-butoxypropanoylamino)phenyl]acetic acid is sourced from PubChem (CID 119351585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).