(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid

C12H13BrFNO3 — CID 120526889

IUPAC(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-7(12(17)18)15-11(16)5-2-8-6-9(14)3-4-10(8)13/h3-4,6-7H,2,5H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyNNKSTIQCTWUHFO-SSDOTTSWSA-N
MW318.14 g/mol
LogP2.11
Rot. Bonds5

About (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid

(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid (PubChem CID 120526889) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
PubChem CID120526889
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-7(12(17)18)15-11(16)5-2-8-6-9(14)3-4-10(8)13/h3-4,6-7H,2,5H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyNNKSTIQCTWUHFO-SSDOTTSWSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
CID 120692986
3-(2-bromo-5-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798584
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
N-(3-amino-3-oxopropyl)-3-(2-bromo-5-fluorophenyl)propanamide
CID 86788556
2-[2-(2-bromo-5-fluorophenyl)ethoxy]-N-methylacetamide
CID 177335006
2-[3-(2-hydroxyphenyl)propanoylamino]propanoic acid
CID 43241188
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid (CID 120526889) is (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid is C[C@@H](NC(=O)CCc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid?
The InChIKey is NNKSTIQCTWUHFO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-7(12(17)18)15-11(16)5-2-8-6-9(14)3-4-10(8)13/h3-4,6-7H,2,5H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid?
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 120526889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).