tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate

C22H44N2O4 — CID 87563827

IUPACtert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCNC(O)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(26)19(18-25)24-21(27)28-22(2,3)4/h18-20,23,26H,5-17H2,1-4H3,(H,24,27)
InChIKeyOXIHBRDJDGMIQO-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.69
Rot. Bonds17

About tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate (PubChem CID 87563827) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate
PubChem CID87563827
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Nametert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCNC(O)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(26)19(18-25)24-21(27)28-22(2,3)4/h18-20,23,26H,5-17H2,1-4H3,(H,24,27)
InChIKeyOXIHBRDJDGMIQO-UHFFFAOYSA-N
XLogP4.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)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

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[1-(pentylamino)butan-2-yl]carbamate
CID 107250285
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-(octylamino)carbamate
CID 107237086
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[1-(heptylamino)-2-methylpropan-2-yl]carbamate
CID 107250019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate (CID 87563827) is tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate is CCCCCCCCCCCCCCNC(O)C(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate?
The InChIKey is OXIHBRDJDGMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(26)19(18-25)24-21(27)28-22(2,3)4/h18-20,23,26H,5-17H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate has a molecular weight of 400.60 g/mol, XLogP of 4.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate is sourced from PubChem (CID 87563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).