(2R)-3-(1-hydroxybutylamino)propane-1,2-diol

C7H17NO3 — CID 156656657

IUPAC(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
SMILESCCCC(O)NC[C@@H](O)CO
InChIInChI=1S/C7H17NO3/c1-2-3-7(11)8-4-6(10)5-9/h6-11H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyHGUZVLVOOVSXFL-ULUSZKPHSA-N
MW163.22 g/mol
LogP-0.95
Rot. Bonds6

About (2R)-3-(1-hydroxybutylamino)propane-1,2-diol

(2R)-3-(1-hydroxybutylamino)propane-1,2-diol (PubChem CID 156656657) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (2R)-3-(1-hydroxybutylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
PubChem CID156656657
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
SMILESCCCC(O)NC[C@@H](O)CO
InChIInChI=1S/C7H17NO3/c1-2-3-7(11)8-4-6(10)5-9/h6-11H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyHGUZVLVOOVSXFL-ULUSZKPHSA-N
XLogP-0.95
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.95
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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Related Compounds

2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
3-(1-methoxypentan-2-ylamino)propane-1,2-diol
CID 77035883
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
(2S)-3-(butan-2-ylamino)propane-1,2-diol
CID 61149708
3-(1-hydroxypropan-2-ylamino)propane-1,2-diol
CID 76891482
3-(2-methylpentan-3-ylamino)propane-1,2-diol
CID 66177145
1-(propan-2-ylamino)pentan-2-ol
CID 20554634
3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol
CID 19347617
(2S)-3-[(4-hydroxy-3-methylbutan-2-yl)amino]propane-1,2-diol
CID 104865645
2-(2-hydroxypropylamino)pentan-1-ol
CID 126754645
1-(butan-2-ylamino)pentan-2-ol
CID 21435603
1-(3-methoxybutan-2-ylamino)pentan-2-ol
CID 115719384

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-hydroxybutylamino)propane-1,2-diol?
The IUPAC name of (2R)-3-(1-hydroxybutylamino)propane-1,2-diol (CID 156656657) is (2R)-3-(1-hydroxybutylamino)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(1-hydroxybutylamino)propane-1,2-diol?
The canonical SMILES for (2R)-3-(1-hydroxybutylamino)propane-1,2-diol is CCCC(O)NC[C@@H](O)CO.
What is the InChIKey of (2R)-3-(1-hydroxybutylamino)propane-1,2-diol?
The InChIKey is HGUZVLVOOVSXFL-ULUSZKPHSA-N. The full InChI is InChI=1S/C7H17NO3/c1-2-3-7(11)8-4-6(10)5-9/h6-11H,2-5H2,1H3/t6-,7?/m1/s1.
What are the key properties of (2R)-3-(1-hydroxybutylamino)propane-1,2-diol?
(2R)-3-(1-hydroxybutylamino)propane-1,2-diol has a molecular weight of 163.22 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-hydroxybutylamino)propane-1,2-diol is sourced from PubChem (CID 156656657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).