(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid

C12H23BrN2O3 — CID 155319942

IUPAC(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCBr)C(=O)O
InChIInChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-10(12(17)18)6-3-5-9-14/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyJLHKXHORWDCNTM-JTQLQIEISA-N
MW323.23 g/mol
LogP1.64
Rot. Bonds11

About (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid

(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid (PubChem CID 155319942) has the molecular formula C12H23BrN2O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
PubChem CID155319942
Molecular FormulaC12H23BrN2O3
Molecular Weight323.23 g/mol
Exact Mass322.09
IUPAC Name(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCBr)C(=O)O
InChIInChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-10(12(17)18)6-3-5-9-14/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyJLHKXHORWDCNTM-JTQLQIEISA-N
XLogP1.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2S)-6-amino-2-(4-bromobutanoylamino)hexanoic acid
CID 155319887
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid (CID 155319942) is (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid is NCCCC[C@H](NC(=O)CCCCCBr)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid?
The InChIKey is JLHKXHORWDCNTM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-10(12(17)18)6-3-5-9-14/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid?
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid has a molecular weight of 323.23 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid is sourced from PubChem (CID 155319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).