2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid

C6H12FNO3 — CID 175034912

IUPAC2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid
SMILESCCC(O)(F)NC(C)C(=O)O
InChIInChI=1S/C6H12FNO3/c1-3-6(7,11)8-4(2)5(9)10/h4,8,11H,3H2,1-2H3,(H,9,10)
InChIKeyVCQMWKKKYOHEHJ-UHFFFAOYSA-N
MW165.16 g/mol
LogP0.07
Rot. Bonds4

About 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid

2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid (PubChem CID 175034912) has the molecular formula C6H12FNO3 and a molecular weight of 165.16 g/mol. Its IUPAC name is 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid
PubChem CID175034912
Molecular FormulaC6H12FNO3
Molecular Weight165.16 g/mol
Exact Mass165.08
IUPAC Name2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid
SMILESCCC(O)(F)NC(C)C(=O)O
InChIInChI=1S/C6H12FNO3/c1-3-6(7,11)8-4(2)5(9)10/h4,8,11H,3H2,1-2H3,(H,9,10)
InChIKeyVCQMWKKKYOHEHJ-UHFFFAOYSA-N
XLogP0.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylpentan-3-ylamino)propanoic acid
CID 103829131
(2S)-2-(2-phosphorosobutan-2-ylamino)propanoic acid
CID 89142336
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propanoic acid
CID 106185087
2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
CID 3926618
(2S)-2-(2-fluoroethylamino)propanoic acid
CID 83192654
2-(2,2-diethylhydrazinyl)propanoic acid
CID 175089566
2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
(2R)-2-(ethylamino)propanoic acid;hydrochloride
CID 87428202
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816

Frequently Asked Questions

What is the IUPAC name of 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid?
The IUPAC name of 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid (CID 175034912) is 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid?
The canonical SMILES for 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid is CCC(O)(F)NC(C)C(=O)O.
What is the InChIKey of 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid?
The InChIKey is VCQMWKKKYOHEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO3/c1-3-6(7,11)8-4(2)5(9)10/h4,8,11H,3H2,1-2H3,(H,9,10).
What are the key properties of 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid?
2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid has a molecular weight of 165.16 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-fluoro-1-hydroxypropyl)amino]propanoic acid is sourced from PubChem (CID 175034912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).