tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate

C24H31F2N3O5 — CID 57487658

IUPACtert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate
SMILESCOC(=O)Nc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31F2N3O5/c1-24(2,3)34-23(32)29-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)28-22(31)33-4/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1
InChIKeyNBGTZINATSSELM-LEWJYISDSA-N
MW479.52 g/mol
LogP3.73
Rot. Bonds9

About tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate (PubChem CID 57487658) has the molecular formula C24H31F2N3O5 and a molecular weight of 479.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate
PubChem CID57487658
Molecular FormulaC24H31F2N3O5
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate
SMILESCOC(=O)Nc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31F2N3O5/c1-24(2,3)34-23(32)29-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)28-22(31)33-4/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1
InChIKeyNBGTZINATSSELM-LEWJYISDSA-N
XLogP3.73
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate (CID 57487658) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate is COC(=O)Nc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate?
The InChIKey is NBGTZINATSSELM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31F2N3O5/c1-24(2,3)34-23(32)29-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)28-22(31)33-4/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,29,32)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate has a molecular weight of 479.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 57487658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).