(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol

C9H21NO3 — CID 15788402

IUPAC(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol
SMILESCC(C)(CO)[C@H](O)CNCCCO
InChIInChI=1S/C9H21NO3/c1-9(2,7-12)8(13)6-10-4-3-5-11/h8,10-13H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyUMDHCNKKDCNPQI-MRVPVSSYSA-N
MW191.27 g/mol
LogP-0.66
Rot. Bonds7

About (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol

(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol (PubChem CID 15788402) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol
PubChem CID15788402
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol
SMILESCC(C)(CO)[C@H](O)CNCCCO
InChIInChI=1S/C9H21NO3/c1-9(2,7-12)8(13)6-10-4-3-5-11/h8,10-13H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyUMDHCNKKDCNPQI-MRVPVSSYSA-N
XLogP-0.66
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol?
The IUPAC name of (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol (CID 15788402) is (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol.
What is the SMILES notation for (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol?
The canonical SMILES for (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol is CC(C)(CO)[C@H](O)CNCCCO.
What is the InChIKey of (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol?
The InChIKey is UMDHCNKKDCNPQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-9(2,7-12)8(13)6-10-4-3-5-11/h8,10-13H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol?
(3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol has a molecular weight of 191.27 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-hydroxypropylamino)-2,2-dimethylbutane-1,3-diol is sourced from PubChem (CID 15788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).