3-[2-(butoxycarbonylamino)phenyl]propanoic acid

C14H19NO4 — CID 70037125

IUPAC3-[2-(butoxycarbonylamino)phenyl]propanoic acid
SMILESCCCCOC(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-10-19-14(18)15-12-7-5-4-6-11(12)8-9-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyOSCMKMFFOCODAX-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.05
Rot. Bonds7

About 3-[2-(butoxycarbonylamino)phenyl]propanoic acid

3-[2-(butoxycarbonylamino)phenyl]propanoic acid (PubChem CID 70037125) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2-(butoxycarbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(butoxycarbonylamino)phenyl]propanoic acid
PubChem CID70037125
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[2-(butoxycarbonylamino)phenyl]propanoic acid
SMILESCCCCOC(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-10-19-14(18)15-12-7-5-4-6-11(12)8-9-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17)
InChIKeyOSCMKMFFOCODAX-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.05
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-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 107273592
2-[2-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119218365
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butoxycarbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(butoxycarbonylamino)phenyl]propanoic acid (CID 70037125) is 3-[2-(butoxycarbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(butoxycarbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(butoxycarbonylamino)phenyl]propanoic acid is CCCCOC(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(butoxycarbonylamino)phenyl]propanoic acid?
The InChIKey is OSCMKMFFOCODAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-10-19-14(18)15-12-7-5-4-6-11(12)8-9-13(16)17/h4-7H,2-3,8-10H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-(butoxycarbonylamino)phenyl]propanoic acid?
3-[2-(butoxycarbonylamino)phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butoxycarbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 70037125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).