[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate

C21H24F2N2O3 — CID 68611292

IUPAC[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate
SMILESCc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)OC(N)=O)CC2)c1
InChIInChI=1S/C21H24F2N2O3/c1-13-3-2-4-15(7-13)21(5-6-21)25-12-18(26)19(28-20(24)27)10-14-8-16(22)11-17(23)9-14/h2-4,7-9,11,18-19,25-26H,5-6,10,12H2,1H3,(H2,24,27)/t18-,19-/m0/s1
InChIKeyMPQGDNXZRPLYCD-OALUTQOASA-N
MW390.43 g/mol
LogP2.92
Rot. Bonds8

About [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate (PubChem CID 68611292) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate
PubChem CID68611292
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate
SMILESCc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)OC(N)=O)CC2)c1
InChIInChI=1S/C21H24F2N2O3/c1-13-3-2-4-15(7-13)21(5-6-21)25-12-18(26)19(28-20(24)27)10-14-8-16(22)11-17(23)9-14/h2-4,7-9,11,18-19,25-26H,5-6,10,12H2,1H3,(H2,24,27)/t18-,19-/m0/s1
InChIKeyMPQGDNXZRPLYCD-OALUTQOASA-N
XLogP2.92
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
CID 67218104
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151142822
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
CID 68610138
[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 21085147
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate?
The IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate (CID 68611292) is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate.
What is the SMILES notation for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate?
The canonical SMILES for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate is Cc1cccc(C2(NC[C@H](O)[C@H](Cc3cc(F)cc(F)c3)OC(N)=O)CC2)c1.
What is the InChIKey of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate?
The InChIKey is MPQGDNXZRPLYCD-OALUTQOASA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-13-3-2-4-15(7-13)21(5-6-21)25-12-18(26)19(28-20(24)27)10-14-8-16(22)11-17(23)9-14/h2-4,7-9,11,18-19,25-26H,5-6,10,12H2,1H3,(H2,24,27)/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate?
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate has a molecular weight of 390.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate is sourced from PubChem (CID 68611292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).