3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid

C13H25N3O4 — CID 153498673

IUPAC3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
SMILESC[13C](=O)NCCCCC(C(=O)[15NH][13CH2]CC(=O)O)N(C)[13CH3]
InChIInChI=1S/C13H25N3O4/c1-10(17)14-8-5-4-6-11(16(2)3)13(20)15-9-7-12(18)19/h11H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)/i2+1,9+1,10+1,15+1
InChIKeyFFQFYCSYTGDOLX-BUAQYYSNSA-N
MW291.33 g/mol
LogP-0.19
Rot. Bonds10

About 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid

3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid (PubChem CID 153498673) has the molecular formula C13H25N3O4 and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid.

Molecular Properties

Compound Name3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
PubChem CID153498673
Molecular FormulaC13H25N3O4
Molecular Weight291.33 g/mol
Exact Mass291.19
IUPAC Name3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
SMILESC[13C](=O)NCCCCC(C(=O)[15NH][13CH2]CC(=O)O)N(C)[13CH3]
InChIInChI=1S/C13H25N3O4/c1-10(17)14-8-5-4-6-11(16(2)3)13(20)15-9-7-12(18)19/h11H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)/i2+1,9+1,10+1,15+1
InChIKeyFFQFYCSYTGDOLX-BUAQYYSNSA-N
XLogP-0.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid with MolForge

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Related Compounds

3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871
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
3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
CID 162702216
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
CID 135251446
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
6-acetamidohexanoic acid;methane
CID 163527023
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid?
The IUPAC name of 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid (CID 153498673) is 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid.
What is the SMILES notation for 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid?
The canonical SMILES for 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid is C[13C](=O)NCCCCC(C(=O)[15NH][13CH2]CC(=O)O)N(C)[13CH3].
What is the InChIKey of 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid?
The InChIKey is FFQFYCSYTGDOLX-BUAQYYSNSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-10(17)14-8-5-4-6-11(16(2)3)13(20)15-9-7-12(18)19/h11H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)/i2+1,9+1,10+1,15+1.
What are the key properties of 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid?
3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid has a molecular weight of 291.33 g/mol, XLogP of -0.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid is sourced from PubChem (CID 153498673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).