tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid

C24H30F2N2O4 — CID 69422913

IUPACtert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C24H30F2N2O4/c1-24(2,3)28(23(31)32)19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,31,32)/t19-,20+,21+,22-/m0/s1
InChIKeyLOUQWAFOCHKTDB-CBPXPLCBSA-N
MW448.51 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid (PubChem CID 69422913) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
PubChem CID69422913
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC Nametert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C24H30F2N2O4/c1-24(2,3)28(23(31)32)19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,31,32)/t19-,20+,21+,22-/m0/s1
InChIKeyLOUQWAFOCHKTDB-CBPXPLCBSA-N
XLogP3.26
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid (CID 69422913) is tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid?
The InChIKey is LOUQWAFOCHKTDB-CBPXPLCBSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-24(2,3)28(23(31)32)19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,31,32)/t19-,20+,21+,22-/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 448.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69422913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).