2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate

C23H34N4O6 — CID 76841652

IUPAC2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)c1nocc1CCOC(=O)NCCCCO
InChIInChI=1S/C23H34N4O6/c1-23(2,24)21(29)26-19(16-31-14-17-8-4-3-5-9-17)20-18(15-33-27-20)10-13-32-22(30)25-11-6-7-12-28/h3-5,8-9,15,19,28H,6-7,10-14,16,24H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyGYPHREDOTSZKNX-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.83
Rot. Bonds14

About 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate

2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate (PubChem CID 76841652) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate.

Molecular Properties

Compound Name2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
PubChem CID76841652
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Name2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)c1nocc1CCOC(=O)NCCCCO
InChIInChI=1S/C23H34N4O6/c1-23(2,24)21(29)26-19(16-31-14-17-8-4-3-5-9-17)20-18(15-33-27-20)10-13-32-22(30)25-11-6-7-12-28/h3-5,8-9,15,19,28H,6-7,10-14,16,24H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyGYPHREDOTSZKNX-UHFFFAOYSA-N
XLogP1.83
TPSA148.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,3-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23563190
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane
CID 161302243
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
CID 23730340
2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23577976
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
CID 162031130
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride
CID 157267382
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
CID 142017052
tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
CID 23404369
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate?
The IUPAC name of 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate (CID 76841652) is 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate.
What is the SMILES notation for 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate?
The canonical SMILES for 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate is CC(C)(N)C(=O)NC(COCc1ccccc1)c1nocc1CCOC(=O)NCCCCO.
What is the InChIKey of 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate?
The InChIKey is GYPHREDOTSZKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-23(2,24)21(29)26-19(16-31-14-17-8-4-3-5-9-17)20-18(15-33-27-20)10-13-32-22(30)25-11-6-7-12-28/h3-5,8-9,15,19,28H,6-7,10-14,16,24H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate?
2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate has a molecular weight of 462.55 g/mol, XLogP of 1.83, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 76841652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).