(3S)-3-amino-5-methylhexane-1,3-diol

C7H17NO2 — CID 130357952

IUPAC(3S)-3-amino-5-methylhexane-1,3-diol
SMILESCC(C)C[C@](N)(O)CCO
InChIInChI=1S/C7H17NO2/c1-6(2)5-7(8,10)3-4-9/h6,9-10H,3-5,8H2,1-2H3/t7-/m1/s1
InChIKeyQDXLTBWRWDBZSU-SSDOTTSWSA-N
MW147.22 g/mol
LogP0.06
Rot. Bonds4

About (3S)-3-amino-5-methylhexane-1,3-diol

(3S)-3-amino-5-methylhexane-1,3-diol (PubChem CID 130357952) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is (3S)-3-amino-5-methylhexane-1,3-diol.

Molecular Properties

Compound Name(3S)-3-amino-5-methylhexane-1,3-diol
PubChem CID130357952
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name(3S)-3-amino-5-methylhexane-1,3-diol
SMILESCC(C)C[C@](N)(O)CCO
InChIInChI=1S/C7H17NO2/c1-6(2)5-7(8,10)3-4-9/h6,9-10H,3-5,8H2,1-2H3/t7-/m1/s1
InChIKeyQDXLTBWRWDBZSU-SSDOTTSWSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S)-3-amino-5-methylhexane-1,3-diol?
The IUPAC name of (3S)-3-amino-5-methylhexane-1,3-diol (CID 130357952) is (3S)-3-amino-5-methylhexane-1,3-diol.
What is the SMILES notation for (3S)-3-amino-5-methylhexane-1,3-diol?
The canonical SMILES for (3S)-3-amino-5-methylhexane-1,3-diol is CC(C)C[C@](N)(O)CCO.
What is the InChIKey of (3S)-3-amino-5-methylhexane-1,3-diol?
The InChIKey is QDXLTBWRWDBZSU-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H17NO2/c1-6(2)5-7(8,10)3-4-9/h6,9-10H,3-5,8H2,1-2H3/t7-/m1/s1.
What are the key properties of (3S)-3-amino-5-methylhexane-1,3-diol?
(3S)-3-amino-5-methylhexane-1,3-diol has a molecular weight of 147.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylhexane-1,3-diol is sourced from PubChem (CID 130357952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).