methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate

C11H21NO4 — CID 11322199

IUPACmethyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate
SMILESCC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C11H21NO4/c1-6-11(10(15)16-5,12-8(4)13)9(14)7(2)3/h7,9,14H,6H2,1-5H3,(H,12,13)/t9-,11-/m0/s1
InChIKeyFTHAERKJCJZTEQ-ONGXEEELSA-N
MW231.29 g/mol
LogP0.46
Rot. Bonds5

About methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate

methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate (PubChem CID 11322199) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate
PubChem CID11322199
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate
SMILESCC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C11H21NO4/c1-6-11(10(15)16-5,12-8(4)13)9(14)7(2)3/h7,9,14H,6H2,1-5H3,(H,12,13)/t9-,11-/m0/s1
InChIKeyFTHAERKJCJZTEQ-ONGXEEELSA-N
XLogP0.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate (CID 11322199) is methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate is CC[C@@](NC(C)=O)(C(=O)OC)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate?
The InChIKey is FTHAERKJCJZTEQ-ONGXEEELSA-N. The full InChI is InChI=1S/C11H21NO4/c1-6-11(10(15)16-5,12-8(4)13)9(14)7(2)3/h7,9,14H,6H2,1-5H3,(H,12,13)/t9-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate?
methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate has a molecular weight of 231.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetamido-2-ethyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11322199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).