(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid

C9H18N2O3 — CID 153428240

IUPAC(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
SMILES[2H]CC(=O)N(C)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-7(12)11(2)8(9(13)14)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,13,14)/t8-/m0/s1/i1D
InChIKeySUAGRMHRRYYDRR-NTSAWBDMSA-N
MW203.26 g/mol
LogP0.05
Rot. Bonds7

About (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid

(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid (PubChem CID 153428240) has the molecular formula C9H18N2O3 and a molecular weight of 203.26 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
PubChem CID153428240
Molecular FormulaC9H18N2O3
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
SMILES[2H]CC(=O)N(C)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-7(12)11(2)8(9(13)14)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,13,14)/t8-/m0/s1/i1D
InChIKeySUAGRMHRRYYDRR-NTSAWBDMSA-N
XLogP0.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
6-amino-2-[1-(dimethylamino)propan-2-yl-ethylamino]hexanoic acid
CID 112745824
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-6-amino-2-(dinitroamino)hexanoic acid
CID 87748918
(2S)-6-amino-2-[hydroxy(phosphono)amino]hexanoic acid
CID 54536172
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
2-(dimethylamino)pentanoic acid;dodecan-1-amine
CID 172752605
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid (CID 153428240) is (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid is [2H]CC(=O)N(C)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid?
The InChIKey is SUAGRMHRRYYDRR-NTSAWBDMSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(12)11(2)8(9(13)14)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,13,14)/t8-/m0/s1/i1D.
What are the key properties of (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid?
(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid is sourced from PubChem (CID 153428240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).