tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate

C29H42N4O6 — CID 149106240

IUPACtert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate
SMILES[H]/N=C(\C)c1ccc(OCCN(C[C@H](O)c2ccc(C)c(N)c2)C(=O)OC(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42N4O6/c1-18-9-10-20(15-23(18)31)25(34)17-33(27(36)39-29(6,7)8)13-14-37-21-11-12-22(19(2)30)24(16-21)32-26(35)38-28(3,4)5/h9-12,15-16,25,30,34H,13-14,17,31H2,1-8H3,(H,32,35)/b30-19+/t25-/m0/s1
InChIKeyQVSJRSSFWKZXRJ-NEDSSLFVSA-N
MW542.68 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate

tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate (PubChem CID 149106240) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate
PubChem CID149106240
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Nametert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate
SMILES[H]/N=C(\C)c1ccc(OCCN(C[C@H](O)c2ccc(C)c(N)c2)C(=O)OC(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42N4O6/c1-18-9-10-20(15-23(18)31)25(34)17-33(27(36)39-29(6,7)8)13-14-37-21-11-12-22(19(2)30)24(16-21)32-26(35)38-28(3,4)5/h9-12,15-16,25,30,34H,13-14,17,31H2,1-8H3,(H,32,35)/b30-19+/t25-/m0/s1
InChIKeyQVSJRSSFWKZXRJ-NEDSSLFVSA-N
XLogP5.66
TPSA147.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-N-[2-[3-methyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]ethyl]carbamate
CID 88959050
6-[2-[[2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-3-carboxylic acid
CID 67356540
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
CID 70660009
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
tert-butyl N-(2-ethanimidoyl-4-phenylmethoxyphenyl)carbamate;ethane
CID 143063494
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate
CID 67097711
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate
CID 91476061
1-(3-amino-4-methylphenyl)-2-[bis(2-methoxyethyl)amino]ethanol
CID 82071614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate (CID 149106240) is tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate is [H]/N=C(\C)c1ccc(OCCN(C[C@H](O)c2ccc(C)c(N)c2)C(=O)OC(C)(C)C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate?
The InChIKey is QVSJRSSFWKZXRJ-NEDSSLFVSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-18-9-10-20(15-23(18)31)25(34)17-33(27(36)39-29(6,7)8)13-14-37-21-11-12-22(19(2)30)24(16-21)32-26(35)38-28(3,4)5/h9-12,15-16,25,30,34H,13-14,17,31H2,1-8H3,(H,32,35)/b30-19+/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate?
tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate has a molecular weight of 542.68 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3-amino-4-methylphenyl)-2-hydroxyethyl]-N-[2-[4-ethanimidoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 149106240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).