tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate

C25H42N2O4 — CID 167327234

IUPACtert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
SMILESCCCCCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O4/c1-7-8-9-10-11-12-17-26-23(28)22(27-24(29)31-25(4,5)6)18-20-13-15-21(16-14-20)30-19(2)3/h13-16,19,22H,7-12,17-18H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyICXKSGVKRRBKGP-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.39
Rot. Bonds13

About tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate (PubChem CID 167327234) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
PubChem CID167327234
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Nametert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
SMILESCCCCCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O4/c1-7-8-9-10-11-12-17-26-23(28)22(27-24(29)31-25(4,5)6)18-20-13-15-21(16-14-20)30-19(2)3/h13-16,19,22H,7-12,17-18H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyICXKSGVKRRBKGP-UHFFFAOYSA-N
XLogP5.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951760
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951759
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 22951765
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 22951626
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate (CID 167327234) is tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate is CCCCCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate?
The InChIKey is ICXKSGVKRRBKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-7-8-9-10-11-12-17-26-23(28)22(27-24(29)31-25(4,5)6)18-20-13-15-21(16-14-20)30-19(2)3/h13-16,19,22H,7-12,17-18H2,1-6H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate has a molecular weight of 434.62 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 167327234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).