(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C22H32F2N2O6 — CID 69492373

IUPAC(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@](CC[C@H](CN)c1cccc(F)c1F)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F2N2O6/c1-20(2,3)31-18(29)22(17(27)28,26-19(30)32-21(4,5)6)11-10-13(12-25)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12,25H2,1-6H3,(H,26,30)(H,27,28)/t13-,22-/m1/s1
InChIKeyUDDUNVGQGVHTCU-MCMMXHMISA-N
MW458.50 g/mol
LogP3.48
Rot. Bonds8

About (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 69492373) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID69492373
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@](CC[C@H](CN)c1cccc(F)c1F)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F2N2O6/c1-20(2,3)31-18(29)22(17(27)28,26-19(30)32-21(4,5)6)11-10-13(12-25)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12,25H2,1-6H3,(H,26,30)(H,27,28)/t13-,22-/m1/s1
InChIKeyUDDUNVGQGVHTCU-MCMMXHMISA-N
XLogP3.48
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid
CID 23395518
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
2-(2,3-difluorophenyl)butan-1-amine
CID 130760393
2-(2,3-difluorophenyl)-N'-methylpropane-1,3-diamine
CID 20546582
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
CID 175844377
tert-butyl N-[3-[1-(2,3-difluorophenyl)ethylamino]phenyl]carbamate
CID 114058208
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 69492373) is (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@](CC[C@H](CN)c1cccc(F)c1F)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is UDDUNVGQGVHTCU-MCMMXHMISA-N. The full InChI is InChI=1S/C22H32F2N2O6/c1-20(2,3)31-18(29)22(17(27)28,26-19(30)32-21(4,5)6)11-10-13(12-25)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12,25H2,1-6H3,(H,26,30)(H,27,28)/t13-,22-/m1/s1.
What are the key properties of (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 458.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 69492373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).