tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate

C20H30FN3O4 — CID 156858872

IUPACtert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H30FN3O4/c1-12(2)13-6-7-14(15(21)10-13)11-23-18(26)16(8-9-17(22)25)24-19(27)28-20(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyPGBMSTSBIPUYKU-INIZCTEOSA-N
MW395.48 g/mol
LogP2.72
Rot. Bonds8

About tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 156858872) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID156858872
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H30FN3O4/c1-12(2)13-6-7-14(15(21)10-13)11-23-18(26)16(8-9-17(22)25)24-19(27)28-20(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyPGBMSTSBIPUYKU-INIZCTEOSA-N
XLogP2.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate
CID 163764533
tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063053
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060839
tert-butyl N-[2-(2-hydroxy-4-propan-2-ylphenyl)ethyl]carbamate
CID 18457008
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 156858872) is tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate is CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is PGBMSTSBIPUYKU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30FN3O4/c1-12(2)13-6-7-14(15(21)10-13)11-23-18(26)16(8-9-17(22)25)24-19(27)28-20(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 156858872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).