(2S)-2-acetamido-3-acetyloxypropanoic acid

C7H11NO5 — CID 15351235

IUPAC(2S)-2-acetamido-3-acetyloxypropanoic acid
SMILESCC(=O)N[C@@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1
InChIKeyPTARIFVUPQMDHN-LURJTMIESA-N
MW189.17 g/mol
LogP-0.86
Rot. Bonds4

About (2S)-2-acetamido-3-acetyloxypropanoic acid

(2S)-2-acetamido-3-acetyloxypropanoic acid (PubChem CID 15351235) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S)-2-acetamido-3-acetyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-acetyloxypropanoic acid
PubChem CID15351235
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(2S)-2-acetamido-3-acetyloxypropanoic acid
SMILESCC(=O)N[C@@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1
InChIKeyPTARIFVUPQMDHN-LURJTMIESA-N
XLogP-0.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.86
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-acetyloxypropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-acetyloxypropanoic acid (CID 15351235) is (2S)-2-acetamido-3-acetyloxypropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-acetyloxypropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-acetyloxypropanoic acid is CC(=O)N[C@@H](COC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-acetyloxypropanoic acid?
The InChIKey is PTARIFVUPQMDHN-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-acetyloxypropanoic acid?
(2S)-2-acetamido-3-acetyloxypropanoic acid has a molecular weight of 189.17 g/mol, XLogP of -0.86, 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-acetyloxypropanoic acid is sourced from PubChem (CID 15351235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).