(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C10H19NO4 — CID 7019614

IUPAC(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1
InChIKeyJTQQJUFULLOMEJ-SVRRBLITSA-N
MW217.26 g/mol
LogP0.78
Rot. Bonds4

About (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 7019614) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID7019614
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1
InChIKeyJTQQJUFULLOMEJ-SVRRBLITSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 7019614) is (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is JTQQJUFULLOMEJ-SVRRBLITSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 7019614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).