3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one

C22H46N2O11 — CID 159238501

IUPAC3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OCC(O)[C@H](O)[C@H]1O.CC(C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)NCCCO.NCCCO
InChIInChI=1S/C11H23NO5.C8H14O5.C3H9NO/c1-7(12-3-2-4-13)5-9-11(16)10(15)8(14)6-17-9;1-4(9)2-6-8(12)7(11)5(10)3-13-6;4-2-1-3-5/h7-16H,2-6H2,1H3;5-8,10-12H,2-3H2,1H3;5H,1-4H2/t7?,8-,9+,10+,11+;5?,6-,7-,8-;/m10./s1
InChIKeyKTUCISBDZAYVLP-LEQSNMSNSA-N
MW514.61 g/mol
LogP-4.01
Rot. Bonds10

About 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one

3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 159238501) has the molecular formula C22H46N2O11 and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID159238501
Molecular FormulaC22H46N2O11
Molecular Weight514.61 g/mol
Exact Mass514.31
IUPAC Name3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OCC(O)[C@H](O)[C@H]1O.CC(C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)NCCCO.NCCCO
InChIInChI=1S/C11H23NO5.C8H14O5.C3H9NO/c1-7(12-3-2-4-13)5-9-11(16)10(15)8(14)6-17-9;1-4(9)2-6-8(12)7(11)5(10)3-13-6;4-2-1-3-5/h7-16H,2-6H2,1H3;5-8,10-12H,2-3H2,1H3;5H,1-4H2/t7?,8-,9+,10+,11+;5?,6-,7-,8-;/m10./s1
InChIKeyKTUCISBDZAYVLP-LEQSNMSNSA-N
XLogP-4.01
TPSA235.42 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 5-4.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 159238501) is 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C[C@@H]1OCC(O)[C@H](O)[C@H]1O.CC(C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)NCCCO.NCCCO.
What is the InChIKey of 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is KTUCISBDZAYVLP-LEQSNMSNSA-N. The full InChI is InChI=1S/C11H23NO5.C8H14O5.C3H9NO/c1-7(12-3-2-4-13)5-9-11(16)10(15)8(14)6-17-9;1-4(9)2-6-8(12)7(11)5(10)3-13-6;4-2-1-3-5/h7-16H,2-6H2,1H3;5-8,10-12H,2-3H2,1H3;5H,1-4H2/t7?,8-,9+,10+,11+;5?,6-,7-,8-;/m10./s1.
What are the key properties of 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 514.61 g/mol, XLogP of -4.01, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 159238501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).