(2S,3R)-3-acetyloxy-2-aminobutanoic acid

C6H11NO4 — CID 16718064

IUPAC(2S,3R)-3-acetyloxy-2-aminobutanoic acid
SMILESCC(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(11-4(2)8)5(7)6(9)10/h3,5H,7H2,1-2H3,(H,9,10)/t3-,5+/m1/s1
InChIKeyGOVSRIMJZNIFHS-WUJLRWPWSA-N
MW161.16 g/mol
LogP-0.65
Rot. Bonds3

About (2S,3R)-3-acetyloxy-2-aminobutanoic acid

(2S,3R)-3-acetyloxy-2-aminobutanoic acid (PubChem CID 16718064) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2S,3R)-3-acetyloxy-2-aminobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-acetyloxy-2-aminobutanoic acid
PubChem CID16718064
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2S,3R)-3-acetyloxy-2-aminobutanoic acid
SMILESCC(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C6H11NO4/c1-3(11-4(2)8)5(7)6(9)10/h3,5H,7H2,1-2H3,(H,9,10)/t3-,5+/m1/s1
InChIKeyGOVSRIMJZNIFHS-WUJLRWPWSA-N
XLogP-0.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-acetyloxy-2-aminobutanoic acid?
The IUPAC name of (2S,3R)-3-acetyloxy-2-aminobutanoic acid (CID 16718064) is (2S,3R)-3-acetyloxy-2-aminobutanoic acid.
What is the SMILES notation for (2S,3R)-3-acetyloxy-2-aminobutanoic acid?
The canonical SMILES for (2S,3R)-3-acetyloxy-2-aminobutanoic acid is CC(=O)O[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-3-acetyloxy-2-aminobutanoic acid?
The InChIKey is GOVSRIMJZNIFHS-WUJLRWPWSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3(11-4(2)8)5(7)6(9)10/h3,5H,7H2,1-2H3,(H,9,10)/t3-,5+/m1/s1.
What are the key properties of (2S,3R)-3-acetyloxy-2-aminobutanoic acid?
(2S,3R)-3-acetyloxy-2-aminobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-acetyloxy-2-aminobutanoic acid is sourced from PubChem (CID 16718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).