(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol

C9H19NO3 — CID 106401705

IUPAC(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol
SMILESC=CCCOCCNC[C@H](O)CO
InChIInChI=1S/C9H19NO3/c1-2-3-5-13-6-4-10-7-9(12)8-11/h2,9-12H,1,3-8H2/t9-/m0/s1
InChIKeySQBNVXYVYSFNLD-VIFPVBQESA-N
MW189.25 g/mol
LogP-0.48
Rot. Bonds9

About (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol

(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol (PubChem CID 106401705) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol
PubChem CID106401705
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol
SMILESC=CCCOCCNC[C@H](O)CO
InChIInChI=1S/C9H19NO3/c1-2-3-5-13-6-4-10-7-9(12)8-11/h2,9-12H,1,3-8H2/t9-/m0/s1
InChIKeySQBNVXYVYSFNLD-VIFPVBQESA-N
XLogP-0.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol (CID 106401705) is (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol is C=CCCOCCNC[C@H](O)CO.
What is the InChIKey of (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol?
The InChIKey is SQBNVXYVYSFNLD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-3-5-13-6-4-10-7-9(12)8-11/h2,9-12H,1,3-8H2/t9-/m0/s1.
What are the key properties of (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol?
(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol has a molecular weight of 189.25 g/mol, XLogP of -0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol is sourced from PubChem (CID 106401705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).