potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C14H24KNO5 — CID 23663550

IUPACpotassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-].[K+]
InChIInChI=1S/C14H25NO5.K/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1
InChIKeyPDFONGBNRMSVEV-LFELFHSZSA-M
MW325.45 g/mol
LogP-3.29
Rot. Bonds9

About potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 23663550) has the molecular formula C14H24KNO5 and a molecular weight of 325.45 g/mol. Its IUPAC name is potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepotassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID23663550
Molecular FormulaC14H24KNO5
Molecular Weight325.45 g/mol
Exact Mass325.13
IUPAC Namepotassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-].[K+]
InChIInChI=1S/C14H25NO5.K/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1
InChIKeyPDFONGBNRMSVEV-LFELFHSZSA-M
XLogP-3.29
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
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 potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 23663550) is potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is CC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-].[K+].
What is the InChIKey of potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is PDFONGBNRMSVEV-LFELFHSZSA-M. The full InChI is InChI=1S/C14H25NO5.K/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1.
What are the key properties of potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 325.45 g/mol, XLogP of -3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 23663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).