[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate

C22H28F2N2O3 — CID 68610138

IUPAC[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
SMILESCCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(N)=O)c1
InChIInChI=1S/C22H28F2N2O3/c1-4-14-6-5-7-16(8-14)22(2,3)26-13-19(27)20(29-21(25)28)11-15-9-17(23)12-18(24)10-15/h5-10,12,19-20,26-27H,4,11,13H2,1-3H3,(H2,25,28)/t19-,20+/m1/s1
InChIKeyQKKJUQVJNXASKX-UXHICEINSA-N
MW406.47 g/mol
LogP3.42
Rot. Bonds9

About [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate

[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate (PubChem CID 68610138) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
PubChem CID68610138
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
SMILESCCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(N)=O)c1
InChIInChI=1S/C22H28F2N2O3/c1-4-14-6-5-7-16(8-14)22(2,3)26-13-19(27)20(29-21(25)28)11-15-9-17(23)12-18(24)10-15/h5-10,12,19-20,26-27H,4,11,13H2,1-3H3,(H2,25,28)/t19-,20+/m1/s1
InChIKeyQKKJUQVJNXASKX-UXHICEINSA-N
XLogP3.42
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
CID 58909372
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate
CID 68608292
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 10344386
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323347
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 68981314
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
N-[3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 73050745
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate
CID 68611292
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151411975

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate?
The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate (CID 68610138) is [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate.
What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate?
The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate is CCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(N)=O)c1.
What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate?
The InChIKey is QKKJUQVJNXASKX-UXHICEINSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-4-14-6-5-7-16(8-14)22(2,3)26-13-19(27)20(29-21(25)28)11-15-9-17(23)12-18(24)10-15/h5-10,12,19-20,26-27H,4,11,13H2,1-3H3,(H2,25,28)/t19-,20+/m1/s1.
What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate?
[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate has a molecular weight of 406.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate is sourced from PubChem (CID 68610138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).