4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid

C12H14FNO3 — CID 81380068

IUPAC4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)c1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyFPUBDARLPFGOMI-QMMMGPOBSA-N
MW239.25 g/mol
LogP1.87
Rot. Bonds5

About 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid

4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 81380068) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID81380068
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)c1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyFPUBDARLPFGOMI-QMMMGPOBSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 81380473
2-chloro-N-[(1S)-1-(2-fluorophenyl)ethyl]acetamide
CID 166408408
N-[(1R)-1-(2-fluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 81380845
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
3-amino-N-[1-(2-fluorophenyl)ethyl]butanamide
CID 60927923
3-(cyclopropylamino)-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 54862156
3-(4-aminophenyl)-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 61117007
N-[(1R)-1-(2-fluorophenyl)ethyl]-2-(propylamino)acetamide
CID 81380842
N-[(1R)-1-(2-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940561
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103257457
2-cyclopentyl-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51968745
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid (CID 81380068) is 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCC(=O)O)c1ccccc1F.
What is the InChIKey of 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is FPUBDARLPFGOMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 81380068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).