(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid

C12H14BrNO5 — CID 114004782

IUPAC(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-1-3-9(4-2-8)19-7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyHGQYVLRQHFAUST-JTQLQIEISA-N
MW332.15 g/mol
LogP0.78
Rot. Bonds7

About (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 114004782) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID114004782
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14BrNO5/c13-8-1-3-9(4-2-8)19-7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyHGQYVLRQHFAUST-JTQLQIEISA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 107822565
2-(4-bromophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941084
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004878
2-(4-bromophenoxy)-N-(5-methylhexan-2-yl)acetamide
CID 112789363
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-4-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107822898
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61242926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 114004782) is (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid is O=C(COc1ccc(Br)cc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is HGQYVLRQHFAUST-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO5/c13-8-1-3-9(4-2-8)19-7-11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 332.15 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).