[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid

C20H24F2N2O3 — CID 68607763

IUPAC[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)c1ccccc1
InChIInChI=1S/C20H24F2N2O3/c1-20(2,14-6-4-3-5-7-14)23-12-18(25)17(24-19(26)27)10-13-8-15(21)11-16(22)9-13/h3-9,11,17-18,23-25H,10,12H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyVPHMXHDSMNODLN-ZWKOTPCHSA-N
MW378.42 g/mol
LogP3.03
Rot. Bonds8

About [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid (PubChem CID 68607763) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
PubChem CID68607763
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)c1ccccc1
InChIInChI=1S/C20H24F2N2O3/c1-20(2,14-6-4-3-5-7-14)23-12-18(25)17(24-19(26)27)10-13-8-15(21)11-16(22)9-13/h3-9,11,17-18,23-25H,10,12H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyVPHMXHDSMNODLN-ZWKOTPCHSA-N
XLogP3.03
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221
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
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
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
5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 69412258
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid (CID 68607763) is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid is CC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)c1ccccc1.
What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid?
The InChIKey is VPHMXHDSMNODLN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c1-20(2,14-6-4-3-5-7-14)23-12-18(25)17(24-19(26)27)10-13-8-15(21)11-16(22)9-13/h3-9,11,17-18,23-25H,10,12H2,1-2H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid?
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid has a molecular weight of 378.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 68607763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).