3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid

C14H16FNO5 — CID 82325169

IUPAC3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H16FNO5/c15-11-3-1-10(2-4-11)9-12(17)16(7-5-13(18)19)8-6-14(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21)
InChIKeyCTKCIYHXDFFJQU-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.15
Rot. Bonds8

About 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid

3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid (PubChem CID 82325169) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
PubChem CID82325169
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H16FNO5/c15-11-3-1-10(2-4-11)9-12(17)16(7-5-13(18)19)8-6-14(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21)
InChIKeyCTKCIYHXDFFJQU-UHFFFAOYSA-N
XLogP1.15
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325163
3-[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]propanoic acid
CID 82325130
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
3-[2-acetamidoethyl-(2-phenylacetyl)amino]propanoic acid
CID 82325112
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
6-(4-fluorophenyl)hexanoic acid
CID 14739735
3-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 60682225
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid (CID 82325169) is 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid is O=C(O)CCN(CCC(=O)O)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
The InChIKey is CTKCIYHXDFFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c15-11-3-1-10(2-4-11)9-12(17)16(7-5-13(18)19)8-6-14(20)21/h1-4H,5-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 297.28 g/mol, XLogP of 1.15, 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-(4-fluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 82325169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).