benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate

C22H36N2O3 — CID 135363968

IUPACbenzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
SMILESCCCCCCCCCCCNC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H36N2O3/c1-3-4-5-6-7-8-9-10-14-17-23-21(25)19(2)24-22(26)27-18-20-15-12-11-13-16-20/h11-13,15-16,19H,3-10,14,17-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGOIZMRUENYTWJF-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.95
Rot. Bonds14

About benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate

benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate (PubChem CID 135363968) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
PubChem CID135363968
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Namebenzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
SMILESCCCCCCCCCCCNC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H36N2O3/c1-3-4-5-6-7-8-9-10-14-17-23-21(25)19(2)24-22(26)27-18-20-15-12-11-13-16-20/h11-13,15-16,19H,3-10,14,17-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGOIZMRUENYTWJF-UHFFFAOYSA-N
XLogP4.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate (CID 135363968) is benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate is CCCCCCCCCCCNC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate?
The InChIKey is GOIZMRUENYTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-3-4-5-6-7-8-9-10-14-17-23-21(25)19(2)24-22(26)27-18-20-15-12-11-13-16-20/h11-13,15-16,19H,3-10,14,17-18H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate?
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate is sourced from PubChem (CID 135363968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).