ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate

C17H32N2O5 — CID 59532626

IUPACethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H](NCCC(C)C)C(O)CN1CC[C@H]1C(=O)OCC
InChIInChI=1S/C17H32N2O5/c1-5-23-16(21)13-8-10-19(13)11-14(20)15(17(22)24-6-2)18-9-7-12(3)4/h12-15,18,20H,5-11H2,1-4H3/t13-,14?,15-/m0/s1
InChIKeyPLQOQVIJLMVOGY-LWEDLAQUSA-N
MW344.45 g/mol
LogP0.55
Rot. Bonds11

About ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate

ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate (PubChem CID 59532626) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate
PubChem CID59532626
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nameethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H](NCCC(C)C)C(O)CN1CC[C@H]1C(=O)OCC
InChIInChI=1S/C17H32N2O5/c1-5-23-16(21)13-8-10-19(13)11-14(20)15(17(22)24-6-2)18-9-7-12(3)4/h12-15,18,20H,5-11H2,1-4H3/t13-,14?,15-/m0/s1
InChIKeyPLQOQVIJLMVOGY-LWEDLAQUSA-N
XLogP0.55
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate (CID 59532626) is ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate is CCOC(=O)[C@@H](NCCC(C)C)C(O)CN1CC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate?
The InChIKey is PLQOQVIJLMVOGY-LWEDLAQUSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-5-23-16(21)13-8-10-19(13)11-14(20)15(17(22)24-6-2)18-9-7-12(3)4/h12-15,18,20H,5-11H2,1-4H3/t13-,14?,15-/m0/s1.
What are the key properties of ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate?
ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(3S)-4-ethoxy-2-hydroxy-3-(3-methylbutylamino)-4-oxobutyl]azetidine-2-carboxylate is sourced from PubChem (CID 59532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).