(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C9H17NO4 — CID 7019612

IUPAC(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyCOMGVZVKADFEPL-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds4

About (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 7019612) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID7019612
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyCOMGVZVKADFEPL-ZETCQYMHSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 7019612) is (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(=O)N[C@@H](COC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is COMGVZVKADFEPL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 7019612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).