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

C22H32F2N2O6 — CID 23395518

IUPAC(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(CN)c1cccc(F)c1F)C(=O)O
InChIInChI=1S/C22H32F2N2O6/c1-21(2,3)31-19(29)26(20(30)32-22(4,5)6)16(18(27)28)11-10-13(12-25)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12,25H2,1-6H3,(H,27,28)/t13?,16-/m1/s1
InChIKeySDSGTRHGIZCDJN-FQNRMIAFSA-N
MW458.50 g/mol
LogP4.41
Rot. Bonds7

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

(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid (PubChem CID 23395518) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid
PubChem CID23395518
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(CN)c1cccc(F)c1F)C(=O)O
InChIInChI=1S/C22H32F2N2O6/c1-21(2,3)31-19(29)26(20(30)32-22(4,5)6)16(18(27)28)11-10-13(12-25)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12,25H2,1-6H3,(H,27,28)/t13?,16-/m1/s1
InChIKeySDSGTRHGIZCDJN-FQNRMIAFSA-N
XLogP4.41
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid with MolForge

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Related Compounds

(2R,5S)-6-amino-5-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 69492373
methyl 4-amino-3-(2,3-difluorophenyl)butanoate
CID 66096205
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
2-(2,3-difluorophenyl)butan-1-amine
CID 130760393
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R)-2-[[(2S)-5-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 86602425
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
2-(2,3-difluorophenyl)-N'-methylpropane-1,3-diamine
CID 20546582
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid (CID 23395518) is (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(CN)c1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid?
The InChIKey is SDSGTRHGIZCDJN-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H32F2N2O6/c1-21(2,3)31-19(29)26(20(30)32-22(4,5)6)16(18(27)28)11-10-13(12-25)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12,25H2,1-6H3,(H,27,28)/t13?,16-/m1/s1.
What are the key properties of (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid?
(2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid has a molecular weight of 458.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)hexanoic acid is sourced from PubChem (CID 23395518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).