[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium

C9H21N2O2+ — CID 126455952

IUPAC[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](CCCC[C@H](N)C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/i1D3,2D3,3D3
InChIKeyMXNRLFUSFKVQSK-DQBSYZJZSA-O
MW198.33 g/mol
LogP0.27
Rot. Bonds9

About [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium

[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium (PubChem CID 126455952) has the molecular formula C9H21N2O2+ and a molecular weight of 198.33 g/mol. Its IUPAC name is [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium
PubChem CID126455952
Molecular FormulaC9H21N2O2+
Molecular Weight198.33 g/mol
Exact Mass198.22
IUPAC Name[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](CCCC[C@H](N)C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/i1D3,2D3,3D3
InChIKeyMXNRLFUSFKVQSK-DQBSYZJZSA-O
XLogP0.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
(2S)-2,6-diaminohexanoic acid;hexyl(trimethyl)azanium
CID 175204598
(2S)-2,6-diaminohexanoic acid;trimethyl(octadecyl)azanium
CID 175207333
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
CID 158432126
CID 158432126
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
2,6-diaminoheptanedioic acid
CID 865
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium?
The IUPAC name of [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium (CID 126455952) is [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium.
What is the SMILES notation for [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium?
The canonical SMILES for [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](CCCC[C@H](N)C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium?
The InChIKey is MXNRLFUSFKVQSK-DQBSYZJZSA-O. The full InChI is InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/i1D3,2D3,3D3.
What are the key properties of [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium?
[(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium has a molecular weight of 198.33 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-carboxypentyl]-tris(trideuteriomethyl)azanium is sourced from PubChem (CID 126455952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).