2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid

C12H21N3O3 — CID 170272651

IUPAC2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
SMILESCC(CCCCNC(=O)CCC1(C)N=N1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(11(17)18)5-3-4-8-13-10(16)6-7-12(2)14-15-12/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyVZDWBBIDTKOTRI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.96
Rot. Bonds9

About 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid

2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid (PubChem CID 170272651) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
PubChem CID170272651
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
SMILESCC(CCCCNC(=O)CCC1(C)N=N1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(11(17)18)5-3-4-8-13-10(16)6-7-12(2)14-15-12/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyVZDWBBIDTKOTRI-UHFFFAOYSA-N
XLogP1.96
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
CID 170917059
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid
CID 171621768
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea
CID 171621767
N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
CID 170903639
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
2-amino-6-[3-(3-methyldiazirin-3-yl)propylcarbamoylamino]hexanoic acid;hydrochloride
CID 171324498
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid?
The IUPAC name of 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid (CID 170272651) is 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid is CC(CCCCNC(=O)CCC1(C)N=N1)C(=O)O.
What is the InChIKey of 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid?
The InChIKey is VZDWBBIDTKOTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(11(17)18)5-3-4-8-13-10(16)6-7-12(2)14-15-12/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid?
2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 170272651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).