(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid

C11H22N2O4 — CID 141461632

IUPAC(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
SMILES[2H]CC(C)(C)OC(=O)[C@](N)(CCCCN)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-10(2,3)17-9(16)11(13,8(14)15)6-4-5-7-12/h4-7,12-13H2,1-3H3,(H,14,15)/t11-/m0/s1/i1D
InChIKeyUJAXSMBQBPJDHB-YUGCEPSCSA-N
MW247.31 g/mol
LogP0.24
Rot. Bonds6

About (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid

(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid (PubChem CID 141461632) has the molecular formula C11H22N2O4 and a molecular weight of 247.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
PubChem CID141461632
Molecular FormulaC11H22N2O4
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
SMILES[2H]CC(C)(C)OC(=O)[C@](N)(CCCCN)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-10(2,3)17-9(16)11(13,8(14)15)6-4-5-7-12/h4-7,12-13H2,1-3H3,(H,14,15)/t11-/m0/s1/i1D
InChIKeyUJAXSMBQBPJDHB-YUGCEPSCSA-N
XLogP0.24
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic 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

2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479
ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
CID 19360445
2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid
CID 177255023
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
2,6-diamino-2-methylhexanoic acid
CID 3017540

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid?
The IUPAC name of (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid (CID 141461632) is (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid is [2H]CC(C)(C)OC(=O)[C@](N)(CCCCN)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid?
The InChIKey is UJAXSMBQBPJDHB-YUGCEPSCSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-10(2,3)17-9(16)11(13,8(14)15)6-4-5-7-12/h4-7,12-13H2,1-3H3,(H,14,15)/t11-/m0/s1/i1D.
What are the key properties of (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid?
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid has a molecular weight of 247.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid is sourced from PubChem (CID 141461632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).