3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid

C14H18FNO4 — CID 82327787

IUPAC3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(14(19)20)8-16(7-6-13(17)18)9-11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyFAPQDKLJCXMKJX-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.82
Rot. Bonds8

About 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid

3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82327787) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82327787
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(14(19)20)8-16(7-6-13(17)18)9-11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyFAPQDKLJCXMKJX-UHFFFAOYSA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
CID 167881605
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 126835331
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid (CID 82327787) is 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid is CC(CN(CCC(=O)O)Cc1ccccc1F)C(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is FAPQDKLJCXMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-10(14(19)20)8-16(7-6-13(17)18)9-11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).