(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid

C11H11BrFNO4 — CID 107821847

IUPAC(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFNO4/c12-8-2-1-6(13)5-7(8)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHQNYLCMNAZBPPK-VIFPVBQESA-N
MW320.11 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107821847) has the molecular formula C11H11BrFNO4 and a molecular weight of 320.11 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107821847
Molecular FormulaC11H11BrFNO4
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFNO4/c12-8-2-1-6(13)5-7(8)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHQNYLCMNAZBPPK-VIFPVBQESA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237
(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107822103
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
(2R)-2-[(2-chloro-4-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114005057
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
2-[(3,5-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243994
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid (CID 107821847) is (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cc(F)ccc1Br.
What is the InChIKey of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is HQNYLCMNAZBPPK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrFNO4/c12-8-2-1-6(13)5-7(8)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 320.11 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).