(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid

C10H18N2O4 — CID 166594796

IUPAC(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
SMILES[2H]CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7H,2-6H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/t7-/m0/s1/i1D
InChIKeyJTWUTHJORNEUOX-LAMPMEHRSA-N
MW231.27 g/mol
LogP0.01
Rot. Bonds9

About (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid (PubChem CID 166594796) has the molecular formula C10H18N2O4 and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
PubChem CID166594796
Molecular FormulaC10H18N2O4
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
SMILES[2H]CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7H,2-6H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/t7-/m0/s1/i1D
InChIKeyJTWUTHJORNEUOX-LAMPMEHRSA-N
XLogP0.01
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate
CID 162387723
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
CID 142402349
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid (CID 166594796) is (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid is [2H]CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid?
The InChIKey is JTWUTHJORNEUOX-LAMPMEHRSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7H,2-6H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/t7-/m0/s1/i1D.
What are the key properties of (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 166594796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).