(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid

C11H21N3O5 — CID 169441011

IUPAC(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid
SMILES[2H]C([2H])(C(=O)NCCCC[C@H](N)C(=O)O)C([2H])([2H])[C@]([2H])(N)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/i4D2,5D2,8D
InChIKeyJPKNLFVGUZRHOB-GMVWLPFGSA-N
MW280.34 g/mol
LogP-1.12
Rot. Bonds10

About (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid (PubChem CID 169441011) has the molecular formula C11H21N3O5 and a molecular weight of 280.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid
PubChem CID169441011
Molecular FormulaC11H21N3O5
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Name(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid
SMILES[2H]C([2H])(C(=O)NCCCC[C@H](N)C(=O)O)C([2H])([2H])[C@]([2H])(N)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/i4D2,5D2,8D
InChIKeyJPKNLFVGUZRHOB-GMVWLPFGSA-N
XLogP-1.12
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid 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

24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-5-(carbamoylamino)-5,5-dideuteriopentanoic acid
CID 46932128
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid (CID 169441011) is (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid is [2H]C([2H])(C(=O)NCCCC[C@H](N)C(=O)O)C([2H])([2H])[C@]([2H])(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid?
The InChIKey is JPKNLFVGUZRHOB-GMVWLPFGSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/i4D2,5D2,8D.
What are the key properties of (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid has a molecular weight of 280.34 g/mol, XLogP of -1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(4S)-4-amino-4-carboxy-2,2,3,3,4-pentadeuteriobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 169441011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).