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

C17H23F2N3O4 — CID 68609952

IUPAC[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCCCNC1=O
InChIInChI=1S/C17H23F2N3O4/c18-11-5-10(6-12(19)8-11)7-14(22-17(25)26)15(23)9-21-13-3-1-2-4-20-16(13)24/h5-6,8,13-15,21-23H,1-4,7,9H2,(H,20,24)(H,25,26)/t13-,14+,15+/m1/s1
InChIKeyQFRVYDCVKPYJPQ-ILXRZTDVSA-N
MW371.38 g/mol
LogP0.76
Rot. Bonds7

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

[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid (PubChem CID 68609952) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid
PubChem CID68609952
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCCCNC1=O
InChIInChI=1S/C17H23F2N3O4/c18-11-5-10(6-12(19)8-11)7-14(22-17(25)26)15(23)9-21-13-3-1-2-4-20-16(13)24/h5-6,8,13-15,21-23H,1-4,7,9H2,(H,20,24)(H,25,26)/t13-,14+,15+/m1/s1
InChIKeyQFRVYDCVKPYJPQ-ILXRZTDVSA-N
XLogP0.76
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68539739
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 58909387
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
CID 68536139
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68668407
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid (CID 68609952) is [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@@H]1CCCCNC1=O.
What is the InChIKey of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid?
The InChIKey is QFRVYDCVKPYJPQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c18-11-5-10(6-12(19)8-11)7-14(22-17(25)26)15(23)9-21-13-3-1-2-4-20-16(13)24/h5-6,8,13-15,21-23H,1-4,7,9H2,(H,20,24)(H,25,26)/t13-,14+,15+/m1/s1.
What are the key properties of [(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid?
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 371.38 g/mol, XLogP of 0.76, 7 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-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).