(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid

C8H13NO5 — CID 102238422

IUPAC(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid
SMILESCC(=O)N[C@@](C)(COC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(10)9-8(3,7(12)13)4-14-6(2)11/h4H2,1-3H3,(H,9,10)(H,12,13)/t8-/m0/s1
InChIKeyYNAGEDLKWWOHQZ-QMMMGPOBSA-N
MW203.19 g/mol
LogP-0.47
Rot. Bonds4

About (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid

(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid (PubChem CID 102238422) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid
PubChem CID102238422
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid
SMILESCC(=O)N[C@@](C)(COC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(10)9-8(3,7(12)13)4-14-6(2)11/h4H2,1-3H3,(H,9,10)(H,12,13)/t8-/m0/s1
InChIKeyYNAGEDLKWWOHQZ-QMMMGPOBSA-N
XLogP-0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid (CID 102238422) is (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid is CC(=O)N[C@@](C)(COC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid?
The InChIKey is YNAGEDLKWWOHQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(10)9-8(3,7(12)13)4-14-6(2)11/h4H2,1-3H3,(H,9,10)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid?
(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid is sourced from PubChem (CID 102238422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).