6-[(2-bromoacetyl)amino]-2-methylhexanoic acid

C9H16BrNO3 — CID 118167390

IUPAC6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
SMILESCC(CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C9H16BrNO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyIWIWGHVNCQSSCZ-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.39
Rot. Bonds7

About 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid

6-[(2-bromoacetyl)amino]-2-methylhexanoic acid (PubChem CID 118167390) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
PubChem CID118167390
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Name6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
SMILESCC(CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C9H16BrNO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyIWIWGHVNCQSSCZ-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
CID 118136977
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 130368722
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
CID 170272651
6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid
CID 171621768
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
CID 144871728
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid?
The IUPAC name of 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid (CID 118167390) is 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid.
What is the SMILES notation for 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid?
The canonical SMILES for 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid is CC(CCCCNC(=O)CBr)C(=O)O.
What is the InChIKey of 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid?
The InChIKey is IWIWGHVNCQSSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid?
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid has a molecular weight of 266.13 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromoacetyl)amino]-2-methylhexanoic acid is sourced from PubChem (CID 118167390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).