(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid

C13H20N2O7 — CID 58879022

IUPAC(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(=O)O[C@@H]1CN[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)=O)C1
InChIInChI=1S/C13H20N2O7/c1-6(21-7(2)16)11(13(19)20)15-12(18)10-4-9(5-14-10)22-8(3)17/h6,9-11,14H,4-5H2,1-3H3,(H,15,18)(H,19,20)/t6-,9+,10+,11+/m1/s1
InChIKeyLQACSDAVOKGGER-LFRFXUESSA-N
MW316.31 g/mol
LogP-1.20
Rot. Bonds6

About (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid

(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 58879022) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID58879022
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(=O)O[C@@H]1CN[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)=O)C1
InChIInChI=1S/C13H20N2O7/c1-6(21-7(2)16)11(13(19)20)15-12(18)10-4-9(5-14-10)22-8(3)17/h6,9-11,14H,4-5H2,1-3H3,(H,15,18)(H,19,20)/t6-,9+,10+,11+/m1/s1
InChIKeyLQACSDAVOKGGER-LFRFXUESSA-N
XLogP-1.20
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid (CID 58879022) is (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid is CC(=O)O[C@@H]1CN[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)=O)C1.
What is the InChIKey of (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is LQACSDAVOKGGER-LFRFXUESSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-6(21-7(2)16)11(13(19)20)15-12(18)10-4-9(5-14-10)22-8(3)17/h6,9-11,14H,4-5H2,1-3H3,(H,15,18)(H,19,20)/t6-,9+,10+,11+/m1/s1.
What are the key properties of (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 316.31 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58879022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).