tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid

C22H30F2N4O3 — CID 69423368

IUPACtert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
SMILESCCc1nccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C22H30F2N4O3/c1-5-20-26-7-6-17(27-20)12-25-13-19(29)18(28(21(30)31)22(2,3)4)10-14-8-15(23)11-16(24)9-14/h6-9,11,18-19,25,29H,5,10,12-13H2,1-4H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyMWXJHKHTAPABTM-OALUTQOASA-N
MW436.50 g/mol
LogP3.16
Rot. Bonds9

About tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69423368) has the molecular formula C22H30F2N4O3 and a molecular weight of 436.50 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
PubChem CID69423368
Molecular FormulaC22H30F2N4O3
Molecular Weight436.50 g/mol
Exact Mass436.23
IUPAC Nametert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
SMILESCCc1nccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C22H30F2N4O3/c1-5-20-26-7-6-17(27-20)12-25-13-19(29)18(28(21(30)31)22(2,3)4)10-14-8-15(23)11-16(24)9-14/h6-9,11,18-19,25,29H,5,10,12-13H2,1-4H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyMWXJHKHTAPABTM-OALUTQOASA-N
XLogP3.16
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 69360361
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
CID 69422913
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid
CID 69421731
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833242
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
1-N-[1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70879224
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802768

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid (CID 69423368) is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid is CCc1nccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is MWXJHKHTAPABTM-OALUTQOASA-N. The full InChI is InChI=1S/C22H30F2N4O3/c1-5-20-26-7-6-17(27-20)12-25-13-19(29)18(28(21(30)31)22(2,3)4)10-14-8-15(23)11-16(24)9-14/h6-9,11,18-19,25,29H,5,10,12-13H2,1-4H3,(H,30,31)/t18-,19-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 436.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69423368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).