(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

C19H28F2N2O4 — CID 118549489

IUPAC(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(F)(F)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H28F2N2O4/c1-12(2)9-16(22)19(26,17(24)25)11-13-10-15(5-8-23-13)27-14-3-6-18(20,21)7-4-14/h5,8,10,12,14,16,26H,3-4,6-7,9,11,22H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyRVENITPEZXIRSM-QFBILLFUSA-N
MW386.44 g/mol
LogP2.77
Rot. Bonds8

About (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid

(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 118549489) has the molecular formula C19H28F2N2O4 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID118549489
Molecular FormulaC19H28F2N2O4
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Name(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(F)(F)CC2)ccn1)C(=O)O
InChIInChI=1S/C19H28F2N2O4/c1-12(2)9-16(22)19(26,17(24)25)11-13-10-15(5-8-23-13)27-14-3-6-18(20,21)7-4-14/h5,8,10,12,14,16,26H,3-4,6-7,9,11,22H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyRVENITPEZXIRSM-QFBILLFUSA-N
XLogP2.77
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid (CID 118549489) is (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](N)[C@](O)(Cc1cc(OC2CCC(F)(F)CC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is RVENITPEZXIRSM-QFBILLFUSA-N. The full InChI is InChI=1S/C19H28F2N2O4/c1-12(2)9-16(22)19(26,17(24)25)11-13-10-15(5-8-23-13)27-14-3-6-18(20,21)7-4-14/h5,8,10,12,14,16,26H,3-4,6-7,9,11,22H2,1-2H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid?
(2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 386.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 118549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).