tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

C23H35N3O5 — CID 18016495

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C23H35N3O5/c1-7-9-12-24-21(29)20(17-10-11-18(27)16(3)14-17)26(13-8-2)19(28)15-25-22(30)31-23(4,5)6/h8,10-11,14,20,27H,2,7,9,12-13,15H2,1,3-6H3,(H,24,29)(H,25,30)
InChIKeyAVFYZRRMSIHNAI-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.20
Rot. Bonds10

About tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016495) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
PubChem CID18016495
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C23H35N3O5/c1-7-9-12-24-21(29)20(17-10-11-18(27)16(3)14-17)26(13-8-2)19(28)15-25-22(30)31-23(4,5)6/h8,10-11,14,20,27H,2,7,9,12-13,15H2,1,3-6H3,(H,24,29)(H,25,30)
InChIKeyAVFYZRRMSIHNAI-UHFFFAOYSA-N
XLogP3.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020770
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016501
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019060
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016332
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027897
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020778
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014215
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037870
tert-butyl N-[2-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016495) is tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The InChIKey is AVFYZRRMSIHNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-7-9-12-24-21(29)20(17-10-11-18(27)16(3)14-17)26(13-8-2)19(28)15-25-22(30)31-23(4,5)6/h8,10-11,14,20,27H,2,7,9,12-13,15H2,1,3-6H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 3.20, 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-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).