tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate

C18H28N2O4 — CID 71857165

IUPACtert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NCC(CCO)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)20(4)13-16(22)19-12-15(10-11-21)14-8-6-5-7-9-14/h5-9,15,21H,10-13H2,1-4H3,(H,19,22)
InChIKeyNSXNLCIJBZCBEC-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.14
Rot. Bonds7

About tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 71857165) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID71857165
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NCC(CCO)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)20(4)13-16(22)19-12-15(10-11-21)14-8-6-5-7-9-14/h5-9,15,21H,10-13H2,1-4H3,(H,19,22)
InChIKeyNSXNLCIJBZCBEC-UHFFFAOYSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
CID 46937118
2-[2-(2-{3-[2-(2-Amino-propionylamino)-propionylamino]-2-hydroxy-4-phenyl-butylamino}-acetylamino)-3-methyl-butyrylamino]-3-methyl-butyric acid methyl ester
CID 451796
{(S)-1-[1-(8-Hydroxy-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10530762
{(S)-1-[1-(7-Hydroxy-heptylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10602517
{(S)-1-[1-(9-Hydroxy-nonylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10769339
{1-[1-(1-Cyclohexylmethyl-2-hydroxy-5-methyl-hexylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 14212887
{(S)-1-[(R)-1-(8-Hydroxy-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44291015
[(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-heptyl]-carbamic acid tert-butyl ester
CID 44397014
[(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-pentyl]-carbamic acid tert-butyl ester
CID 44397136
[(2S,4R)-1-Benzyl-4-(1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-6-methyl-heptyl]-carbamic acid tert-butyl ester
CID 44397270
tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44577286
2-Diethylamino-N-(4-phenyl-tetrahydro-pyran-4-ylmethyl)-acetamide
CID 9549611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate (CID 71857165) is tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NCC(CCO)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is NSXNLCIJBZCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)20(4)13-16(22)19-12-15(10-11-21)14-8-6-5-7-9-14/h5-9,15,21H,10-13H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 336.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-hydroxy-2-phenylbutyl)amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 71857165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).