(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid

C12H13BrFNO5 — CID 104964738

IUPAC(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO5/c1-6(16)11(12(18)19)15-10(17)5-20-9-3-2-7(14)4-8(9)13/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyKBAOACKACIAXTN-KBUNVGBDSA-N
MW350.14 g/mol
LogP0.92
Rot. Bonds6

About (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964738) has the molecular formula C12H13BrFNO5 and a molecular weight of 350.14 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964738
Molecular FormulaC12H13BrFNO5
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO5/c1-6(16)11(12(18)19)15-10(17)5-20-9-3-2-7(14)4-8(9)13/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyKBAOACKACIAXTN-KBUNVGBDSA-N
XLogP0.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 18228064

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104964738) is (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KBAOACKACIAXTN-KBUNVGBDSA-N. The full InChI is InChI=1S/C12H13BrFNO5/c1-6(16)11(12(18)19)15-10(17)5-20-9-3-2-7(14)4-8(9)13/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 350.14 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).