2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid

C13H18FNO2 — CID 83041436

IUPAC2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
SMILESCCCC(N[C@@H](C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyVNXJMMKPQCGQCX-QHGLUPRGSA-N
MW239.29 g/mol
LogP2.73
Rot. Bonds6

About 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid

2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid (PubChem CID 83041436) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
PubChem CID83041436
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
SMILESCCCC(N[C@@H](C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyVNXJMMKPQCGQCX-QHGLUPRGSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-phenylbutan-1-amine
CID 81369195
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511
2-acetamido-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propanoic acid
CID 81365356
N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366054
2-(benzhydrylamino)pentanoic acid
CID 65055273
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
2-[1-(3-fluorophenyl)ethylamino]-N-pentylpropanamide
CID 60720096
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid?
The IUPAC name of 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid (CID 83041436) is 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid is CCCC(N[C@@H](C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid?
The InChIKey is VNXJMMKPQCGQCX-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid?
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid is sourced from PubChem (CID 83041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).