[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid

C26H36ClN3O8 — CID 139248407

IUPAC[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
SMILESCN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.O=C(O)[C@H](O)c1ccccc1Cl
InChIInChI=1S/C18H29N3O5.C8H7ClO3/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;9-6-4-2-1-3-5(6)7(10)8(11)12/h8-10,15,19,22H,11H2,1-7H3;1-4,7,10H,(H,11,12)/t;7-/m.1/s1
InChIKeyJWWHIGHVQGCMJZ-HMZWWLAASA-N
MW554.04 g/mol
LogP3.69
Rot. Bonds7

About [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid

[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid (PubChem CID 139248407) has the molecular formula C26H36ClN3O8 and a molecular weight of 554.04 g/mol. Its IUPAC name is [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
PubChem CID139248407
Molecular FormulaC26H36ClN3O8
Molecular Weight554.04 g/mol
Exact Mass553.22
IUPAC Name[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
SMILESCN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.O=C(O)[C@H](O)c1ccccc1Cl
InChIInChI=1S/C18H29N3O5.C8H7ClO3/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;9-6-4-2-1-3-5(6)7(10)8(11)12/h8-10,15,19,22H,11H2,1-7H3;1-4,7,10H,(H,11,12)/t;7-/m.1/s1
InChIKeyJWWHIGHVQGCMJZ-HMZWWLAASA-N
XLogP3.69
TPSA148.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.04
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
2-(2-chlorophenyl)-2-hydroxyacetic acid;copper
CID 174872808
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol
CID 115475273
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
CID 21440616
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
2-[[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]amino]-N,N,2-trimethylpropanamide
CID 75436874
1-(2-chlorophenyl)-2-(3-methylpentan-3-ylamino)ethanol
CID 113253717
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040

Frequently Asked Questions

What is the IUPAC name of [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid?
The IUPAC name of [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid (CID 139248407) is [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid?
The canonical SMILES for [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid is CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.O=C(O)[C@H](O)c1ccccc1Cl.
What is the InChIKey of [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid?
The InChIKey is JWWHIGHVQGCMJZ-HMZWWLAASA-N. The full InChI is InChI=1S/C18H29N3O5.C8H7ClO3/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;9-6-4-2-1-3-5(6)7(10)8(11)12/h8-10,15,19,22H,11H2,1-7H3;1-4,7,10H,(H,11,12)/t;7-/m.1/s1.
What are the key properties of [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid?
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid has a molecular weight of 554.04 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;(2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 139248407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).