2-acetyloxy-3-aminobutanedioic acid

C6H9NO6 — CID 10130313

IUPAC2-acetyloxy-3-aminobutanedioic acid
SMILESCC(=O)OC(C(=O)O)C(N)C(=O)O
InChIInChI=1S/C6H9NO6/c1-2(8)13-4(6(11)12)3(7)5(9)10/h3-4H,7H2,1H3,(H,9,10)(H,11,12)
InChIKeyDQABHKLVUYXVQA-UHFFFAOYSA-N
MW191.14 g/mol
LogP-1.59
Rot. Bonds4

About 2-acetyloxy-3-aminobutanedioic acid

2-acetyloxy-3-aminobutanedioic acid (PubChem CID 10130313) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-acetyloxy-3-aminobutanedioic acid.

Molecular Properties

Compound Name2-acetyloxy-3-aminobutanedioic acid
PubChem CID10130313
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name2-acetyloxy-3-aminobutanedioic acid
SMILESCC(=O)OC(C(=O)O)C(N)C(=O)O
InChIInChI=1S/C6H9NO6/c1-2(8)13-4(6(11)12)3(7)5(9)10/h3-4H,7H2,1H3,(H,9,10)(H,11,12)
InChIKeyDQABHKLVUYXVQA-UHFFFAOYSA-N
XLogP-1.59
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-aminobutanedioic acid?
The IUPAC name of 2-acetyloxy-3-aminobutanedioic acid (CID 10130313) is 2-acetyloxy-3-aminobutanedioic acid.
What is the SMILES notation for 2-acetyloxy-3-aminobutanedioic acid?
The canonical SMILES for 2-acetyloxy-3-aminobutanedioic acid is CC(=O)OC(C(=O)O)C(N)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-aminobutanedioic acid?
The InChIKey is DQABHKLVUYXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6/c1-2(8)13-4(6(11)12)3(7)5(9)10/h3-4H,7H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetyloxy-3-aminobutanedioic acid?
2-acetyloxy-3-aminobutanedioic acid has a molecular weight of 191.14 g/mol, XLogP of -1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-aminobutanedioic acid is sourced from PubChem (CID 10130313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).