3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide

C13H29N3O4 — CID 158444178

IUPAC3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
SMILES[13CH3]NC(C=O)CCCCNC([13CH3])=O.[13CH4].[15NH2]CCC(=O)O
InChIInChI=1S/C9H18N2O2.C3H7NO2.CH4/c1-8(13)11-6-4-3-5-9(7-12)10-2;4-2-1-3(5)6;/h7,9-10H,3-6H2,1-2H3,(H,11,13);1-2,4H2,(H,5,6);1H4/i1+1,2+1;4+1;1+1
InChIKeyHDELBIVIDCFSNV-ZSTJSQNSSA-N
MW295.36 g/mol
LogP0.14
Rot. Bonds9

About 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide

3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide (PubChem CID 158444178) has the molecular formula C13H29N3O4 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide.

Molecular Properties

Compound Name3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
PubChem CID158444178
Molecular FormulaC13H29N3O4
Molecular Weight295.36 g/mol
Exact Mass295.22
IUPAC Name3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
SMILES[13CH3]NC(C=O)CCCCNC([13CH3])=O.[13CH4].[15NH2]CCC(=O)O
InChIInChI=1S/C9H18N2O2.C3H7NO2.CH4/c1-8(13)11-6-4-3-5-9(7-12)10-2;4-2-1-3(5)6;/h7,9-10H,3-6H2,1-2H3,(H,11,13);1-2,4H2,(H,5,6);1H4/i1+1,2+1;4+1;1+1
InChIKeyHDELBIVIDCFSNV-ZSTJSQNSSA-N
XLogP0.14
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
6-acetamidohexanoic acid;methane
CID 163527023
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
CID 172563632
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
11-acetamidoundecanoic acid;butan-1-amine
CID 171093396
N-(18-amino-7-hydroxyoctadecyl)acetamide
CID 175547048
N-[3-[4-(2-aminoethylamino)butylamino]propyl]acetamide
CID 59687519
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699

Frequently Asked Questions

What is the IUPAC name of 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide?
The IUPAC name of 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide (CID 158444178) is 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide.
What is the SMILES notation for 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide?
The canonical SMILES for 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide is [13CH3]NC(C=O)CCCCNC([13CH3])=O.[13CH4].[15NH2]CCC(=O)O.
What is the InChIKey of 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide?
The InChIKey is HDELBIVIDCFSNV-ZSTJSQNSSA-N. The full InChI is InChI=1S/C9H18N2O2.C3H7NO2.CH4/c1-8(13)11-6-4-3-5-9(7-12)10-2;4-2-1-3(5)6;/h7,9-10H,3-6H2,1-2H3,(H,11,13);1-2,4H2,(H,5,6);1H4/i1+1,2+1;4+1;1+1.
What are the key properties of 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide?
3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide has a molecular weight of 295.36 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide is sourced from PubChem (CID 158444178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).