(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid

C12H14BrNO3 — CID 106702640

IUPAC(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
SMILESN[C@@H](CCCC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c13-9-6-4-8(5-7-9)11(15)3-1-2-10(14)12(16)17/h4-7,10H,1-3,14H2,(H,16,17)/t10-/m0/s1
InChIKeyZCNRFDUTJUGSHZ-JTQLQIEISA-N
MW300.15 g/mol
LogP2.21
Rot. Bonds6

About (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid

(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid (PubChem CID 106702640) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
PubChem CID106702640
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
SMILESN[C@@H](CCCC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c13-9-6-4-8(5-7-9)11(15)3-1-2-10(14)12(16)17/h4-7,10H,1-3,14H2,(H,16,17)/t10-/m0/s1
InChIKeyZCNRFDUTJUGSHZ-JTQLQIEISA-N
XLogP2.21
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
CID 150421848
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(1R)-1-(4-bromophenyl)hexan-1-ol;1-(4-bromophenyl)hexan-1-one
CID 159543054
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid (CID 106702640) is (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid is N[C@@H](CCCC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid?
The InChIKey is ZCNRFDUTJUGSHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-9-6-4-8(5-7-9)11(15)3-1-2-10(14)12(16)17/h4-7,10H,1-3,14H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid?
(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid is sourced from PubChem (CID 106702640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).