2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid

C16H20BrNO5 — CID 141279539

IUPAC2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
SMILESCC(Br)C(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20BrNO5/c1-11(17)15(20)18-13(16(21)22)8-5-9-14(19)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyXMRDKTLBQHMPMV-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.25
Rot. Bonds9

About 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid

2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid (PubChem CID 141279539) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
PubChem CID141279539
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
SMILESCC(Br)C(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20BrNO5/c1-11(17)15(20)18-13(16(21)22)8-5-9-14(19)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyXMRDKTLBQHMPMV-UHFFFAOYSA-N
XLogP2.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
dibenzyl 2-acetamidohexanedioate
CID 11811063
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
benzyl 5-hydroxyhexanoate
CID 86132450
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid?
The IUPAC name of 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid (CID 141279539) is 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid?
The canonical SMILES for 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid is CC(Br)C(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid?
The InChIKey is XMRDKTLBQHMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-11(17)15(20)18-13(16(21)22)8-5-9-14(19)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid?
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid has a molecular weight of 386.24 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 141279539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).