2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol

C9H22N2O3 — CID 89072563

IUPAC2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol
SMILESCC(O)C(CO)NC(O)[C@H](N)C(C)C
InChIInChI=1S/C9H22N2O3/c1-5(2)8(10)9(14)11-7(4-12)6(3)13/h5-9,11-14H,4,10H2,1-3H3/t6?,7?,8-,9?/m1/s1
InChIKeyFKCBEJXCQDGSOJ-DIVUHBNLSA-N
MW206.29 g/mol
LogP-1.38
Rot. Bonds6

About 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol

2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol (PubChem CID 89072563) has the molecular formula C9H22N2O3 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol.

Molecular Properties

Compound Name2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol
PubChem CID89072563
Molecular FormulaC9H22N2O3
Molecular Weight206.29 g/mol
Exact Mass206.16
IUPAC Name2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol
SMILESCC(O)C(CO)NC(O)[C@H](N)C(C)C
InChIInChI=1S/C9H22N2O3/c1-5(2)8(10)9(14)11-7(4-12)6(3)13/h5-9,11-14H,4,10H2,1-3H3/t6?,7?,8-,9?/m1/s1
InChIKeyFKCBEJXCQDGSOJ-DIVUHBNLSA-N
XLogP-1.38
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol?
The IUPAC name of 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol (CID 89072563) is 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol.
What is the SMILES notation for 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol?
The canonical SMILES for 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol is CC(O)C(CO)NC(O)[C@H](N)C(C)C.
What is the InChIKey of 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol?
The InChIKey is FKCBEJXCQDGSOJ-DIVUHBNLSA-N. The full InChI is InChI=1S/C9H22N2O3/c1-5(2)8(10)9(14)11-7(4-12)6(3)13/h5-9,11-14H,4,10H2,1-3H3/t6?,7?,8-,9?/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol?
2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol has a molecular weight of 206.29 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-1-hydroxy-3-methylbutyl]amino]butane-1,3-diol is sourced from PubChem (CID 89072563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).