2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid

C14H18FNO4 — CID 23146018

IUPAC2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyCLCZSFKIRKBYCZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.35
Rot. Bonds7

About 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid

2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid (PubChem CID 23146018) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid
PubChem CID23146018
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyCLCZSFKIRKBYCZ-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspartame
CID 134601
Ubenimex
CID 72172
N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
N-Carbamoylphenylalanine
CID 446054
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579
Ser-Phe
CID 7009598

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid (CID 23146018) is 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid is CCCCOC(=O)NC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The InChIKey is CLCZSFKIRKBYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid?
2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 23146018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).