[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid

C23H28F2N2O4 — CID 68534329

IUPAC[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)CCO2
InChIInChI=1S/C23H28F2N2O4/c1-13(2)15-3-4-22-18(10-15)19(5-6-31-22)26-12-21(28)20(27-23(29)30)9-14-7-16(24)11-17(25)8-14/h3-4,7-8,10-11,13,19-21,26-28H,5-6,9,12H2,1-2H3,(H,29,30)/t19-,20-,21+/m0/s1
InChIKeyHHDAQKIHTIIYGV-PCCBWWKXSA-N
MW434.48 g/mol
LogP3.74
Rot. Bonds8

About [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid (PubChem CID 68534329) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
PubChem CID68534329
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)CCO2
InChIInChI=1S/C23H28F2N2O4/c1-13(2)15-3-4-22-18(10-15)19(5-6-31-22)26-12-21(28)20(27-23(29)30)9-14-7-16(24)11-17(25)8-14/h3-4,7-8,10-11,13,19-21,26-28H,5-6,9,12H2,1-2H3,(H,29,30)/t19-,20-,21+/m0/s1
InChIKeyHHDAQKIHTIIYGV-PCCBWWKXSA-N
XLogP3.74
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 143107731
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
CID 87848968
phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10324561
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644224

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid (CID 68534329) is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid is CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O)CCO2.
What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid?
The InChIKey is HHDAQKIHTIIYGV-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H28F2N2O4/c1-13(2)15-3-4-22-18(10-15)19(5-6-31-22)26-12-21(28)20(27-23(29)30)9-14-7-16(24)11-17(25)8-14/h3-4,7-8,10-11,13,19-21,26-28H,5-6,9,12H2,1-2H3,(H,29,30)/t19-,20-,21+/m0/s1.
What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid?
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 434.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68534329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).