tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate

C24H38FN3O4 — CID 101152863

IUPACtert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCc1ccc(F)cc1)C(C)(C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H38FN3O4/c1-16(26-21(31)32-23(5,6)7)19(29)28(15-14-17-10-12-18(25)13-11-17)24(8,9)20(30)27-22(2,3)4/h10-13,16H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyBHBRQDSZXUYKMC-INIZCTEOSA-N
MW451.58 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 101152863) has the molecular formula C24H38FN3O4 and a molecular weight of 451.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID101152863
Molecular FormulaC24H38FN3O4
Molecular Weight451.58 g/mol
Exact Mass451.28
IUPAC Nametert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCc1ccc(F)cc1)C(C)(C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H38FN3O4/c1-16(26-21(31)32-23(5,6)7)19(29)28(15-14-17-10-12-18(25)13-11-17)24(8,9)20(30)27-22(2,3)4/h10-13,16H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyBHBRQDSZXUYKMC-INIZCTEOSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 76507687
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013239
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014094
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[1-[[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 163242479
methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate
CID 57309359
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 101152863) is tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCc1ccc(F)cc1)C(C)(C)C(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BHBRQDSZXUYKMC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H38FN3O4/c1-16(26-21(31)32-23(5,6)7)19(29)28(15-14-17-10-12-18(25)13-11-17)24(8,9)20(30)27-22(2,3)4/h10-13,16H,14-15H2,1-9H3,(H,26,31)(H,27,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 451.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101152863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).