(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate

C8H16N2O5 — CID 155903249

IUPAC(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O
InChIInChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1
InChIKeyDSGIVWSDDRDJIO-ZXXMMSQZSA-N
MW220.22 g/mol
LogP-4.41
Rot. Bonds5

About (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate

(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate (PubChem CID 155903249) has the molecular formula C8H16N2O5 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
PubChem CID155903249
Molecular FormulaC8H16N2O5
Molecular Weight220.22 g/mol
Exact Mass220.11
IUPAC Name(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O
InChIInChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1
InChIKeyDSGIVWSDDRDJIO-ZXXMMSQZSA-N
XLogP-4.41
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-4.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate?
The IUPAC name of (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate (CID 155903249) is (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate is C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate?
The InChIKey is DSGIVWSDDRDJIO-ZXXMMSQZSA-N. The full InChI is InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate?
(2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate has a molecular weight of 220.22 g/mol, XLogP of -4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 155903249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).