[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate

C16H28N2O6 — CID 162387723

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate
SMILES[2H]CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-14(20)18-12(10-13(17)19)16(22)24-11(2)15(21)23-3/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12-/m0/s1/i1D
InChIKeyCPBUMQIGPXZDQQ-JTFRVOOHSA-N
MW345.41 g/mol
LogP0.81
Rot. Bonds13

About [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate

[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate (PubChem CID 162387723) has the molecular formula C16H28N2O6 and a molecular weight of 345.41 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate
PubChem CID162387723
Molecular FormulaC16H28N2O6
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate
SMILES[2H]CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-14(20)18-12(10-13(17)19)16(22)24-11(2)15(21)23-3/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12-/m0/s1/i1D
InChIKeyCPBUMQIGPXZDQQ-JTFRVOOHSA-N
XLogP0.81
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-amino-2-(6-deuteriohexanoylamino)-4-oxobutanoic acid
CID 166594796
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate (CID 162387723) is [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate is [2H]CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O[C@@H](C)C(=O)OC.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate?
The InChIKey is CPBUMQIGPXZDQQ-JTFRVOOHSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-14(20)18-12(10-13(17)19)16(22)24-11(2)15(21)23-3/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12-/m0/s1/i1D.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate?
[(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate has a molecular weight of 345.41 g/mol, XLogP of 0.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (2S)-4-amino-2-(8-deuteriooctanoylamino)-4-oxobutanoate is sourced from PubChem (CID 162387723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).