(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid

C11H18N2O6 — CID 54468439

IUPAC(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H18N2O6/c1-6(3-4-9(15)19-2)10(16)13-7(11(17)18)5-8(12)14/h6-7H,3-5H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyXGPMVGPGRDGSSH-MLWJPKLSSA-N
MW274.27 g/mol
LogP-0.98
Rot. Bonds8

About (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 54468439) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid
PubChem CID54468439
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H18N2O6/c1-6(3-4-9(15)19-2)10(16)13-7(11(17)18)5-8(12)14/h6-7H,3-5H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyXGPMVGPGRDGSSH-MLWJPKLSSA-N
XLogP-0.98
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 54468439) is (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid is COC(=O)CCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid?
The InChIKey is XGPMVGPGRDGSSH-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-6(3-4-9(15)19-2)10(16)13-7(11(17)18)5-8(12)14/h6-7H,3-5H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 274.27 g/mol, XLogP of -0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(5-methoxy-2-methyl-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).