5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid

C19H25F2NO5 — CID 54148954

IUPAC5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(NC(O)(CCC1CCCCC1)C(F)(F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H25F2NO5/c20-19(21,16(23)24)18(26,12-11-14-7-3-1-4-8-14)22-17(25)27-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,26H,1,3-4,7-8,11-13H2,(H,22,25)(H,23,24)
InChIKeyOGJQOIRJWQVNNW-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.68
Rot. Bonds8

About 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid

5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54148954) has the molecular formula C19H25F2NO5 and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54148954
Molecular FormulaC19H25F2NO5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(NC(O)(CCC1CCCCC1)C(F)(F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H25F2NO5/c20-19(21,16(23)24)18(26,12-11-14-7-3-1-4-8-14)22-17(25)27-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,26H,1,3-4,7-8,11-13H2,(H,22,25)(H,23,24)
InChIKeyOGJQOIRJWQVNNW-UHFFFAOYSA-N
XLogP3.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
CID 58350203
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
CID 102119263
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 54148954) is 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(NC(O)(CCC1CCCCC1)C(F)(F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OGJQOIRJWQVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO5/c20-19(21,16(23)24)18(26,12-11-14-7-3-1-4-8-14)22-17(25)27-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,26H,1,3-4,7-8,11-13H2,(H,22,25)(H,23,24).
What are the key properties of 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 385.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54148954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).