3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid

C15H28N4O4 — CID 129148345

IUPAC3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid
SMILESCN(C)[13CH2][13CH]1[13CH2][13CH2][13CH2][15N]1[13CH2]C(=O)[15NH]CCC(=O)NCC[13C](=O)O
InChIInChI=1S/C15H28N4O4/c1-18(2)10-12-4-3-9-19(12)11-14(21)17-7-5-13(20)16-8-6-15(22)23/h12H,3-11H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/i3+1,4+1,9+1,10+1,11+1,12+1,15+1,17+1,19+1
InChIKeyTVSCJZUNQFNHAW-NBCBJBTMSA-N
MW337.35 g/mol
LogP-0.89
Rot. Bonds10

About 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid

3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid (PubChem CID 129148345) has the molecular formula C15H28N4O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid
PubChem CID129148345
Molecular FormulaC15H28N4O4
Molecular Weight337.35 g/mol
Exact Mass337.23
IUPAC Name3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid
SMILESCN(C)[13CH2][13CH]1[13CH2][13CH2][13CH2][15N]1[13CH2]C(=O)[15NH]CCC(=O)NCC[13C](=O)O
InChIInChI=1S/C15H28N4O4/c1-18(2)10-12-4-3-9-19(12)11-14(21)17-7-5-13(20)16-8-6-15(22)23/h12H,3-11H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/i3+1,4+1,9+1,10+1,11+1,12+1,15+1,17+1,19+1
InChIKeyTVSCJZUNQFNHAW-NBCBJBTMSA-N
XLogP-0.89
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid with MolForge

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Related Compounds

4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid
CID 129148354
butane;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](213C)butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino](213C)butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2-13C2)butanoic acid;4-[3-[3-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino]butanoic acid;4-[3-[3-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino]butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoyl(15N)amino](1,2,3-13C3)propanoyl(15N)amino]butanoic acid
CID 161406136
2-[1-[2-oxo-2-(propylamino)ethyl]pyrrolidin-2-yl]acetic acid
CID 61370340
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-2-one
CID 62888278
4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid
CID 129148571
4-[4-[[2-[2-[(4-methyl-(2,3,5,6-13C4,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
CID 129148366
4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid
CID 129148249
4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148530
4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
CID 129148468
4-[4-[[2-[2-[(4-methyl-(2,3,5,6-13C4)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl]amino](413C)butanoylamino]butanoic acid
CID 129148621
4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148788
4-[4-[[2-[2-[(4-methyl-(5,6-13C2,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148488

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid?
The IUPAC name of 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid (CID 129148345) is 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid.
What is the SMILES notation for 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid?
The canonical SMILES for 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid is CN(C)[13CH2][13CH]1[13CH2][13CH2][13CH2][15N]1[13CH2]C(=O)[15NH]CCC(=O)NCC[13C](=O)O.
What is the InChIKey of 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid?
The InChIKey is TVSCJZUNQFNHAW-NBCBJBTMSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-18(2)10-12-4-3-9-19(12)11-14(21)17-7-5-13(20)16-8-6-15(22)23/h12H,3-11H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/i3+1,4+1,9+1,10+1,11+1,12+1,15+1,17+1,19+1.
What are the key properties of 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid?
3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid has a molecular weight of 337.35 g/mol, XLogP of -0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2-(dimethylamino(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoylamino](113C)propanoic acid is sourced from PubChem (CID 129148345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).