ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C15H26N2O5 — CID 22820384

IUPACethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C
InChIInChI=1S/C15H26N2O5/c1-6-21-15(20)12-11(22-12)14(19)17-10(7-8(2)3)13(18)16-9(4)5/h8-12H,6-7H2,1-5H3,(H,16,18)(H,17,19)/t10-,11-,12-/m0/s1
InChIKeyHAOYIRDQYKTFPC-SRVKXCTJSA-N
MW314.38 g/mol
LogP0.37
Rot. Bonds8

About ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 22820384) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID22820384
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C
InChIInChI=1S/C15H26N2O5/c1-6-21-15(20)12-11(22-12)14(19)17-10(7-8(2)3)13(18)16-9(4)5/h8-12H,6-7H2,1-5H3,(H,16,18)(H,17,19)/t10-,11-,12-/m0/s1
InChIKeyHAOYIRDQYKTFPC-SRVKXCTJSA-N
XLogP0.37
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 22820384) is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is HAOYIRDQYKTFPC-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-6-21-15(20)12-11(22-12)14(19)17-10(7-8(2)3)13(18)16-9(4)5/h8-12H,6-7H2,1-5H3,(H,16,18)(H,17,19)/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 22820384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).