2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid

C12H23N3O4 — CID 166950871

IUPAC2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
SMILESCC(=O)NCCCCC(C(=O)NCC(=O)O)N(C)C
InChIInChI=1S/C12H23N3O4/c1-9(16)13-7-5-4-6-10(15(2)3)12(19)14-8-11(17)18/h10H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeySHVKIJXLSWDDBF-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.58
Rot. Bonds9

About 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid

2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid (PubChem CID 166950871) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
PubChem CID166950871
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
SMILESCC(=O)NCCCCC(C(=O)NCC(=O)O)N(C)C
InChIInChI=1S/C12H23N3O4/c1-9(16)13-7-5-4-6-10(15(2)3)12(19)14-8-11(17)18/h10H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeySHVKIJXLSWDDBF-UHFFFAOYSA-N
XLogP-0.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
6-acetamido-2-(dimethylamino)-N-(113C)methylhexan(15N)amide;acetic acid
CID 157202614
acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
CID 157202604
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
CID 162702216
6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 58587429
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
(2S)-2-(dimethylamino)-6-(methylamino)hexanoic acid
CID 54093376
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
N-(3-acetamidopropyl)acetamide
CID 5147555

Frequently Asked Questions

What is the IUPAC name of 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid (CID 166950871) is 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid is CC(=O)NCCCCC(C(=O)NCC(=O)O)N(C)C.
What is the InChIKey of 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid?
The InChIKey is SHVKIJXLSWDDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-9(16)13-7-5-4-6-10(15(2)3)12(19)14-8-11(17)18/h10H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid?
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of -0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid is sourced from PubChem (CID 166950871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).