(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H27F2NO5 — CID 18632304

IUPAC(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)O
InChIInChI=1S/C16H27F2NO5/c1-15(2,3)24-14(23)19-11(9-10-7-5-4-6-8-10)12(20)16(17,18)13(21)22/h10-12,20H,4-9H2,1-3H3,(H,19,23)(H,21,22)/t11-,12+/m0/s1
InChIKeyAHLYFMCAKKFEHG-NWDGAFQWSA-N
MW351.39 g/mol
LogP2.93
Rot. Bonds6

About (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 18632304) has the molecular formula C16H27F2NO5 and a molecular weight of 351.39 g/mol. Its IUPAC name is (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID18632304
Molecular FormulaC16H27F2NO5
Molecular Weight351.39 g/mol
Exact Mass351.19
IUPAC Name(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)O
InChIInChI=1S/C16H27F2NO5/c1-15(2,3)24-14(23)19-11(9-10-7-5-4-6-8-10)12(20)16(17,18)13(21)22/h10-12,20H,4-9H2,1-3H3,(H,19,23)(H,21,22)/t11-,12+/m0/s1
InChIKeyAHLYFMCAKKFEHG-NWDGAFQWSA-N
XLogP2.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 18632304) is (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)O.
What is the InChIKey of (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is AHLYFMCAKKFEHG-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H27F2NO5/c1-15(2,3)24-14(23)19-11(9-10-7-5-4-6-8-10)12(20)16(17,18)13(21)22/h10-12,20H,4-9H2,1-3H3,(H,19,23)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 351.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 18632304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).