ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate

C18H31NO6 — CID 58248916

IUPACethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C18H31NO6/c1-5-24-18(23)16-15(25-16)14(21)9-13(8-11(2)3)17(22)19-7-6-12(4)10-20/h11-13,15-16,20H,5-10H2,1-4H3,(H,19,22)/t12-,13?,15-,16+/m1/s1
InChIKeyYANPFLTZZZTJAV-WPXLMEDKSA-N
MW357.45 g/mol
LogP1.07
Rot. Bonds12

About ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate (PubChem CID 58248916) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
PubChem CID58248916
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nameethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCC[C@@H](C)CO
InChIInChI=1S/C18H31NO6/c1-5-24-18(23)16-15(25-16)14(21)9-13(8-11(2)3)17(22)19-7-6-12(4)10-20/h11-13,15-16,20H,5-10H2,1-4H3,(H,19,22)/t12-,13?,15-,16+/m1/s1
InChIKeyYANPFLTZZZTJAV-WPXLMEDKSA-N
XLogP1.07
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate (CID 58248916) is ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCC[C@@H](C)CO.
What is the InChIKey of ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The InChIKey is YANPFLTZZZTJAV-WPXLMEDKSA-N. The full InChI is InChI=1S/C18H31NO6/c1-5-24-18(23)16-15(25-16)14(21)9-13(8-11(2)3)17(22)19-7-6-12(4)10-20/h11-13,15-16,20H,5-10H2,1-4H3,(H,19,22)/t12-,13?,15-,16+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(3R)-3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate is sourced from PubChem (CID 58248916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).