ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C15H26N2O6 — CID 168985856

IUPACethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC1C(=O)NC(CC(C)C)C(=O)NCCOC
InChIInChI=1S/C15H26N2O6/c1-5-22-15(20)12-11(23-12)14(19)17-10(8-9(2)3)13(18)16-6-7-21-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/t10?,11?,12-/m0/s1
InChIKeyMOKPHMFDCKHMHY-MCIGGMRASA-N
MW330.38 g/mol
LogP-0.39
Rot. Bonds10

About ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 168985856) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID168985856
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nameethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC1C(=O)NC(CC(C)C)C(=O)NCCOC
InChIInChI=1S/C15H26N2O6/c1-5-22-15(20)12-11(23-12)14(19)17-10(8-9(2)3)13(18)16-6-7-21-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/t10?,11?,12-/m0/s1
InChIKeyMOKPHMFDCKHMHY-MCIGGMRASA-N
XLogP-0.39
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 168985856) is ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1OC1C(=O)NC(CC(C)C)C(=O)NCCOC.
What is the InChIKey of ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is MOKPHMFDCKHMHY-MCIGGMRASA-N. The full InChI is InChI=1S/C15H26N2O6/c1-5-22-15(20)12-11(23-12)14(19)17-10(8-9(2)3)13(18)16-6-7-21-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/t10?,11?,12-/m0/s1.
What are the key properties of ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 330.38 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 168985856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).