(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol

C7H17NO4 — CID 89276164

IUPAC(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
SMILESC[C@@H](CN)OC(CO)[C@@H](O)CO
InChIInChI=1S/C7H17NO4/c1-5(2-8)12-7(4-10)6(11)3-9/h5-7,9-11H,2-4,8H2,1H3/t5-,6-,7?/m0/s1
InChIKeyJUULNWVUQUNPMQ-WABBHOIFSA-N
MW179.22 g/mol
LogP-1.94
Rot. Bonds6

About (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol

(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol (PubChem CID 89276164) has the molecular formula C7H17NO4 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol.

Molecular Properties

Compound Name(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
PubChem CID89276164
Molecular FormulaC7H17NO4
Molecular Weight179.22 g/mol
Exact Mass179.12
IUPAC Name(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
SMILESC[C@@H](CN)OC(CO)[C@@H](O)CO
InChIInChI=1S/C7H17NO4/c1-5(2-8)12-7(4-10)6(11)3-9/h5-7,9-11H,2-4,8H2,1H3/t5-,6-,7?/m0/s1
InChIKeyJUULNWVUQUNPMQ-WABBHOIFSA-N
XLogP-1.94
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol?
The IUPAC name of (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol (CID 89276164) is (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol.
What is the SMILES notation for (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol?
The canonical SMILES for (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol is C[C@@H](CN)OC(CO)[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol?
The InChIKey is JUULNWVUQUNPMQ-WABBHOIFSA-N. The full InChI is InChI=1S/C7H17NO4/c1-5(2-8)12-7(4-10)6(11)3-9/h5-7,9-11H,2-4,8H2,1H3/t5-,6-,7?/m0/s1.
What are the key properties of (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol?
(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol has a molecular weight of 179.22 g/mol, XLogP of -1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol is sourced from PubChem (CID 89276164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).