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

C16H29F2NO3 — CID 70046338

IUPAC(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C16H29F2NO3/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)/t12-,13-,14+/m1/s1
InChIKeyCQBGEYHCXUMGSI-MCIONIFRSA-N
MW321.41 g/mol
LogP3.03
Rot. Bonds8

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

(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid (PubChem CID 70046338) has the molecular formula C16H29F2NO3 and a molecular weight of 321.41 g/mol. Its IUPAC name is (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid
PubChem CID70046338
Molecular FormulaC16H29F2NO3
Molecular Weight321.41 g/mol
Exact Mass321.21
IUPAC Name(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C16H29F2NO3/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)/t12-,13-,14+/m1/s1
InChIKeyCQBGEYHCXUMGSI-MCIONIFRSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.03
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?
The IUPAC name of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid (CID 70046338) is (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid is CC(C)C[C@H](C(=O)O)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1.
What is the InChIKey of (2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid?
The InChIKey is CQBGEYHCXUMGSI-MCIONIFRSA-N. The full InChI is InChI=1S/C16H29F2NO3/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)/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?
(2R,4S,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoic acid has a molecular weight of 321.41 g/mol, XLogP of 3.03, 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 is sourced from PubChem (CID 70046338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).