tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate

C20H31FN2O5 — CID 166748072

IUPACtert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COc1cccc(CCCCO)c1F
InChIInChI=1S/C20H31FN2O5/c1-20(2,3)28-19(26)23-15(10-11-17(22)25)13-27-16-9-6-8-14(18(16)21)7-4-5-12-24/h6,8-9,15,24H,4-5,7,10-13H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyDKVXZFPNNUEPMU-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.68
Rot. Bonds11

About tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 166748072) has the molecular formula C20H31FN2O5 and a molecular weight of 398.48 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
PubChem CID166748072
Molecular FormulaC20H31FN2O5
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Nametert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COc1cccc(CCCCO)c1F
InChIInChI=1S/C20H31FN2O5/c1-20(2,3)28-19(26)23-15(10-11-17(22)25)13-27-16-9-6-8-14(18(16)21)7-4-5-12-24/h6,8-9,15,24H,4-5,7,10-13H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyDKVXZFPNNUEPMU-UHFFFAOYSA-N
XLogP2.68
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155190056
4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
CID 175390800
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
CID 166748027
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526
tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 174202995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate (CID 166748072) is tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(N)=O)COc1cccc(CCCCO)c1F.
What is the InChIKey of tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate?
The InChIKey is DKVXZFPNNUEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O5/c1-20(2,3)28-19(26)23-15(10-11-17(22)25)13-27-16-9-6-8-14(18(16)21)7-4-5-12-24/h6,8-9,15,24H,4-5,7,10-13H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 398.48 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 166748072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).