tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

C23H37N3O5 — CID 18017260

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1O)N(CCC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-7-9-13-24-21(29)19(17-12-10-11-16(3)20(17)28)26(14-8-2)18(27)15-25-22(30)31-23(4,5)6/h10-12,19,28H,7-9,13-15H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyMQJGPXARQQMDKJ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.42
Rot. Bonds10

About tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017260) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
PubChem CID18017260
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1O)N(CCC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-7-9-13-24-21(29)19(17-12-10-11-16(3)20(17)28)26(14-8-2)18(27)15-25-22(30)31-23(4,5)6/h10-12,19,28H,7-9,13-15H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyMQJGPXARQQMDKJ-UHFFFAOYSA-N
XLogP3.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017261
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015552
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020681
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017266
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014695
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18018695
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015555
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026380
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017260) is tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1cccc(C)c1O)N(CCC)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The InChIKey is MQJGPXARQQMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-7-9-13-24-21(29)19(17-12-10-11-16(3)20(17)28)26(14-8-2)18(27)15-25-22(30)31-23(4,5)6/h10-12,19,28H,7-9,13-15H2,1-6H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).