tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate

C23H38N2O3 — CID 123530299

IUPACtert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCCCCCCCCNC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O3/c1-5-6-7-8-9-13-18-24-21(26)20(25-22(27)28-23(2,3)4)17-16-19-14-11-10-12-15-19/h10-12,14-15,20H,5-9,13,16-18H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyMEQHKBVNBONKIC-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.99
Rot. Bonds12

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

tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 123530299) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID123530299
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Nametert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCCCCCCCCNC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O3/c1-5-6-7-8-9-13-18-24-21(26)20(25-22(27)28-23(2,3)4)17-16-19-14-11-10-12-15-19/h10-12,14-15,20H,5-9,13,16-18H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyMEQHKBVNBONKIC-UHFFFAOYSA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
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
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate (CID 123530299) is tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate is CCCCCCCCNC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is MEQHKBVNBONKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-5-6-7-8-9-13-18-24-21(26)20(25-22(27)28-23(2,3)4)17-16-19-14-11-10-12-15-19/h10-12,14-15,20H,5-9,13,16-18H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 390.57 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123530299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).