3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid

C12H23N3O4 — CID 162702217

IUPAC3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
SMILES[13CH3]NC(CCCCNC([13CH3])=O)C(=O)NCCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(16)14-7-4-3-5-10(13-2)12(19)15-8-6-11(17)18/h10,13H,3-8H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/i1+1,2+1
InChIKeyLPVBGLJGYQNRLG-ZDOIIHCHSA-N
MW275.32 g/mol
LogP-0.53
Rot. Bonds10

About 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid

3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid (PubChem CID 162702217) has the molecular formula C12H23N3O4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
PubChem CID162702217
Molecular FormulaC12H23N3O4
Molecular Weight275.32 g/mol
Exact Mass275.18
IUPAC Name3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
SMILES[13CH3]NC(CCCCNC([13CH3])=O)C(=O)NCCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(16)14-7-4-3-5-10(13-2)12(19)15-8-6-11(17)18/h10,13H,3-8H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/i1+1,2+1
InChIKeyLPVBGLJGYQNRLG-ZDOIIHCHSA-N
XLogP-0.53
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-acetamido-N-methyl-2-(methylamino)heptanamide
CID 129308900
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-(methylamino)hexanoyl]amino]propanoate
CID 135254373
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
5-acetamido-2-amino-N-[5-(methylamino)-6-oxoheptyl]pentanamide
CID 126757813
3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
CID 158444178

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid (CID 162702217) is 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid is [13CH3]NC(CCCCNC([13CH3])=O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid?
The InChIKey is LPVBGLJGYQNRLG-ZDOIIHCHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-9(16)14-7-4-3-5-10(13-2)12(19)15-8-6-11(17)18/h10,13H,3-8H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/i1+1,2+1.
What are the key properties of 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid?
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid has a molecular weight of 275.32 g/mol, XLogP of -0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 162702217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).