(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol

C10H24N2O3 — CID 170456355

IUPAC(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol
SMILESCC[C@@H](CO)NCCN[C@H](CO)CCO
InChIInChI=1S/C10H24N2O3/c1-2-9(7-14)11-4-5-12-10(8-15)3-6-13/h9-15H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyZSQAPPRHLJUBFR-UWVGGRQHSA-N
MW220.31 g/mol
LogP-1.32
Rot. Bonds10

About (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol

(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol (PubChem CID 170456355) has the molecular formula C10H24N2O3 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol
PubChem CID170456355
Molecular FormulaC10H24N2O3
Molecular Weight220.31 g/mol
Exact Mass220.18
IUPAC Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol
SMILESCC[C@@H](CO)NCCN[C@H](CO)CCO
InChIInChI=1S/C10H24N2O3/c1-2-9(7-14)11-4-5-12-10(8-15)3-6-13/h9-15H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyZSQAPPRHLJUBFR-UWVGGRQHSA-N
XLogP-1.32
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol?
The IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol (CID 170456355) is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol.
What is the SMILES notation for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol?
The canonical SMILES for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol is CC[C@@H](CO)NCCN[C@H](CO)CCO.
What is the InChIKey of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol?
The InChIKey is ZSQAPPRHLJUBFR-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H24N2O3/c1-2-9(7-14)11-4-5-12-10(8-15)3-6-13/h9-15H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol?
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol has a molecular weight of 220.31 g/mol, XLogP of -1.32, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butane-1,4-diol is sourced from PubChem (CID 170456355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).