(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride

C16H30ClF2NO3 — CID 70046337

IUPAC(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride
SMILESCC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H29F2NO3.ClH/c1-10(2)8-12(15(21)22)16(17,18)14(20)13(19)9-11-6-4-3-5-7-11;/h10-14,20H,3-9,19H2,1-2H3,(H,21,22);1H/t12-,13-,14+;/m1./s1
InChIKeyGUYAAERMDWITNY-NNNATCHMSA-N
MW357.87 g/mol
LogP3.45
Rot. Bonds8

About (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride

(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride (PubChem CID 70046337) has the molecular formula C16H30ClF2NO3 and a molecular weight of 357.87 g/mol. Its IUPAC name is (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride
PubChem CID70046337
Molecular FormulaC16H30ClF2NO3
Molecular Weight357.87 g/mol
Exact Mass357.19
IUPAC Name(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride
SMILESCC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H29F2NO3.ClH/c1-10(2)8-12(15(21)22)16(17,18)14(20)13(19)9-11-6-4-3-5-7-11;/h10-14,20H,3-9,19H2,1-2H3,(H,21,22);1H/t12-,13-,14+;/m1./s1
InChIKeyGUYAAERMDWITNY-NNNATCHMSA-N
XLogP3.45
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The IUPAC name of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride (CID 70046337) is (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride.
What is the SMILES notation for (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The canonical SMILES for (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride is CC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1.Cl.
What is the InChIKey of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The InChIKey is GUYAAERMDWITNY-NNNATCHMSA-N. The full InChI is InChI=1S/C16H29F2NO3.ClH/c1-10(2)8-12(15(21)22)16(17,18)14(20)13(19)9-11-6-4-3-5-7-11;/h10-14,20H,3-9,19H2,1-2H3,(H,21,22);1H/t12-,13-,14+;/m1./s1.
What are the key properties of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride?
(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride has a molecular weight of 357.87 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid;hydrochloride is sourced from PubChem (CID 70046337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).