tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate

C25H39N3O6 — CID 131972980

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)Nc1ccccc1CN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-24(2,3)33-22(30)20(27-23(31)34-25(4,5)6)11-12-21(29)26-19-10-8-7-9-18(19)17-28-13-15-32-16-14-28/h7-10,20H,11-17H2,1-6H3,(H,26,29)(H,27,31)
InChIKeyJAAJOQKNAQUZJD-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate (PubChem CID 131972980) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate
PubChem CID131972980
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(CCC(=O)Nc1ccccc1CN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O6/c1-24(2,3)33-22(30)20(27-23(31)34-25(4,5)6)11-12-21(29)26-19-10-8-7-9-18(19)17-28-13-15-32-16-14-28/h7-10,20H,11-17H2,1-6H3,(H,26,29)(H,27,31)
InChIKeyJAAJOQKNAQUZJD-UHFFFAOYSA-N
XLogP3.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
2-amino-N-[2-(morpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119859628
tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 155655099
4-(2-methylphenoxy)-N-[2-(morpholin-4-ylmethyl)phenyl]butanamide
CID 55900210
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
CID 69231081
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxopentan-2-yl]carbamate
CID 76787165
methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10617971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate (CID 131972980) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate is CC(C)(C)OC(=O)NC(CCC(=O)Nc1ccccc1CN1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate?
The InChIKey is JAAJOQKNAQUZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-24(2,3)33-22(30)20(27-23(31)34-25(4,5)6)11-12-21(29)26-19-10-8-7-9-18(19)17-28-13-15-32-16-14-28/h7-10,20H,11-17H2,1-6H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate has a molecular weight of 477.60 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-(morpholin-4-ylmethyl)anilino]-5-oxopentanoate is sourced from PubChem (CID 131972980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).