(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol

C9H22N2O2 — CID 89065715

IUPAC(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol
SMILESCCCC(O)N[C@@H](C(C)C)C(N)O
InChIInChI=1S/C9H22N2O2/c1-4-5-7(12)11-8(6(2)3)9(10)13/h6-9,11-13H,4-5,10H2,1-3H3/t7?,8-,9?/m0/s1
InChIKeyYLAXUHSUWLJYEK-MGURRDGZSA-N
MW190.29 g/mol
LogP-0.00
Rot. Bonds6

About (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol

(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol (PubChem CID 89065715) has the molecular formula C9H22N2O2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol
PubChem CID89065715
Molecular FormulaC9H22N2O2
Molecular Weight190.29 g/mol
Exact Mass190.17
IUPAC Name(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol
SMILESCCCC(O)N[C@@H](C(C)C)C(N)O
InChIInChI=1S/C9H22N2O2/c1-4-5-7(12)11-8(6(2)3)9(10)13/h6-9,11-13H,4-5,10H2,1-3H3/t7?,8-,9?/m0/s1
InChIKeyYLAXUHSUWLJYEK-MGURRDGZSA-N
XLogP-0.00
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol (CID 89065715) is (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol is CCCC(O)N[C@@H](C(C)C)C(N)O.
What is the InChIKey of (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol?
The InChIKey is YLAXUHSUWLJYEK-MGURRDGZSA-N. The full InChI is InChI=1S/C9H22N2O2/c1-4-5-7(12)11-8(6(2)3)9(10)13/h6-9,11-13H,4-5,10H2,1-3H3/t7?,8-,9?/m0/s1.
What are the key properties of (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol?
(2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol has a molecular weight of 190.29 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(1-hydroxybutylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 89065715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).