(4S,5R)-4-amino-2-methylicosan-5-ol

C21H45NO — CID 118735809

IUPAC(4S,5R)-4-amino-2-methylicosan-5-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(22)18-19(2)3/h19-21,23H,4-18,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyJKTFBAKFZCZHDQ-LEWJYISDSA-N
MW327.60 g/mol
LogP6.20
Rot. Bonds17

About (4S,5R)-4-amino-2-methylicosan-5-ol

(4S,5R)-4-amino-2-methylicosan-5-ol (PubChem CID 118735809) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is (4S,5R)-4-amino-2-methylicosan-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-amino-2-methylicosan-5-ol
PubChem CID118735809
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Name(4S,5R)-4-amino-2-methylicosan-5-ol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(22)18-19(2)3/h19-21,23H,4-18,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyJKTFBAKFZCZHDQ-LEWJYISDSA-N
XLogP6.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4S,5R)-4-amino-2-methylicosan-5-ol?
The IUPAC name of (4S,5R)-4-amino-2-methylicosan-5-ol (CID 118735809) is (4S,5R)-4-amino-2-methylicosan-5-ol.
What is the SMILES notation for (4S,5R)-4-amino-2-methylicosan-5-ol?
The canonical SMILES for (4S,5R)-4-amino-2-methylicosan-5-ol is CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CC(C)C.
What is the InChIKey of (4S,5R)-4-amino-2-methylicosan-5-ol?
The InChIKey is JKTFBAKFZCZHDQ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(22)18-19(2)3/h19-21,23H,4-18,22H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (4S,5R)-4-amino-2-methylicosan-5-ol?
(4S,5R)-4-amino-2-methylicosan-5-ol has a molecular weight of 327.60 g/mol, XLogP of 6.20, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-2-methylicosan-5-ol is sourced from PubChem (CID 118735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).