[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid

C17H25F2N3O4 — CID 68611226

IUPAC[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)CNC(=O)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O
InChIInChI=1S/C17H25F2N3O4/c1-10(2)7-21-16(24)9-20-8-15(23)14(22-17(25)26)5-11-3-12(18)6-13(19)4-11/h3-4,6,10,14-15,20,22-23H,5,7-9H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyOVFMQNUHDJSENK-GJZGRUSLSA-N
MW373.40 g/mol
LogP0.87
Rot. Bonds10

About [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid (PubChem CID 68611226) has the molecular formula C17H25F2N3O4 and a molecular weight of 373.40 g/mol. Its IUPAC name is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
PubChem CID68611226
Molecular FormulaC17H25F2N3O4
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)CNC(=O)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O
InChIInChI=1S/C17H25F2N3O4/c1-10(2)7-21-16(24)9-20-8-15(23)14(22-17(25)26)5-11-3-12(18)6-13(19)4-11/h3-4,6,10,14-15,20,22-23H,5,7-9H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyOVFMQNUHDJSENK-GJZGRUSLSA-N
XLogP0.87
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]butan-2-yl]carbamic acid
CID 69440048
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 69406105
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
CID 21087183
2-(3,5-difluoroanilino)-N-(2-methylpropyl)acetamide
CID 28584200
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
CID 69359383
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid (CID 68611226) is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid is CC(C)CNC(=O)CNC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O.
What is the InChIKey of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid?
The InChIKey is OVFMQNUHDJSENK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25F2N3O4/c1-10(2)7-21-16(24)9-20-8-15(23)14(22-17(25)26)5-11-3-12(18)6-13(19)4-11/h3-4,6,10,14-15,20,22-23H,5,7-9H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid?
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid has a molecular weight of 373.40 g/mol, XLogP of 0.87, 10 rotatable bonds, 5 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-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68611226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).