methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate

C15H27NO4 — CID 10517262

IUPACmethyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate
SMILESCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-9-13(17)14(18)16-12(10-11(2)3)15(19)20-4/h11-12H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyGWSFNTGTPOPYCE-LBPRGKRZSA-N
MW285.38 g/mol
LogP2.23
Rot. Bonds10

About methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate

methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate (PubChem CID 10517262) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate
PubChem CID10517262
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate
SMILESCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-9-13(17)14(18)16-12(10-11(2)3)15(19)20-4/h11-12H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyGWSFNTGTPOPYCE-LBPRGKRZSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate (CID 10517262) is methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate is CCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate?
The InChIKey is GWSFNTGTPOPYCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-6-7-8-9-13(17)14(18)16-12(10-11(2)3)15(19)20-4/h11-12H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate?
methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate has a molecular weight of 285.38 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(2-oxooctanoylamino)pentanoate is sourced from PubChem (CID 10517262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).