[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid

C24H31F2N3O5 — CID 68608164

IUPAC[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cccc(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)34-22(31)28-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)29(4)23(32)33/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,32,33)/t20-,21+/m0/s1
InChIKeyFTNMTBYNRGYWGK-LEWJYISDSA-N
MW479.52 g/mol
LogP3.67
Rot. Bonds9

About [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid

[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid (PubChem CID 68608164) has the molecular formula C24H31F2N3O5 and a molecular weight of 479.52 g/mol. Its IUPAC name is [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
PubChem CID68608164
Molecular FormulaC24H31F2N3O5
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cccc(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)34-22(31)28-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)29(4)23(32)33/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,32,33)/t20-,21+/m0/s1
InChIKeyFTNMTBYNRGYWGK-LEWJYISDSA-N
XLogP3.67
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
CID 68958578
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
CID 68611178
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
tert-butyl N-[(2S)-3-(3-butylimidazol-4-yl)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 58802804

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid?
The IUPAC name of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid (CID 68608164) is [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid?
The InChIKey is FTNMTBYNRGYWGK-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31F2N3O5/c1-24(2,3)34-22(31)28-20(11-16-8-17(25)12-18(26)9-16)21(30)14-27-13-15-6-5-7-19(10-15)29(4)23(32)33/h5-10,12,20-21,27,30H,11,13-14H2,1-4H3,(H,28,31)(H,32,33)/t20-,21+/m0/s1.
What are the key properties of [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid?
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid has a molecular weight of 479.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 68608164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).