2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid

C15H19NO4 — CID 119351982

IUPAC2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
SMILESC=CCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,16,19)(H,17,18)
InChIKeyCSWADCYCSNFRPV-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.23
Rot. Bonds8

About 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid

2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid (PubChem CID 119351982) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
PubChem CID119351982
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
SMILESC=CCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,16,19)(H,17,18)
InChIKeyCSWADCYCSNFRPV-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
2-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]acetic acid
CID 79202787
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
CID 107145776
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
N-(2-aminophenyl)-2-but-3-enoxypropanamide;hydrochloride
CID 119422818

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid (CID 119351982) is 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid is C=CCCOC(C)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid?
The InChIKey is CSWADCYCSNFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-4-8-20-11(2)15(19)16-13-7-5-6-12(9-13)10-14(17)18/h3,5-7,9,11H,1,4,8,10H2,2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid?
2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid is sourced from PubChem (CID 119351982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).