tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate

C21H35N3O6 — CID 87783412

IUPACtert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC=O)N(NC(=O)N1CCOCC1)C(=O)CCC1CCCC1
InChIInChI=1S/C21H35N3O6/c1-21(2,3)30-19(27)17(10-13-25)24(18(26)9-8-16-6-4-5-7-16)22-20(28)23-11-14-29-15-12-23/h13,16-17H,4-12,14-15H2,1-3H3,(H,22,28)
InChIKeyLOXFEMRTTOIMJL-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate

tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate (PubChem CID 87783412) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate
PubChem CID87783412
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Nametert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC=O)N(NC(=O)N1CCOCC1)C(=O)CCC1CCCC1
InChIInChI=1S/C21H35N3O6/c1-21(2,3)30-19(27)17(10-13-25)24(18(26)9-8-16-6-4-5-7-16)22-20(28)23-11-14-29-15-12-23/h13,16-17H,4-12,14-15H2,1-3H3,(H,22,28)
InChIKeyLOXFEMRTTOIMJL-UHFFFAOYSA-N
XLogP2.04
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate
CID 91581791
(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
tert-butyl (2R)-2-(morpholine-4-carbonylamino)propanoate
CID 80979649
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-morpholin-4-yl-4-oxobutan-2-yl]carbamate
CID 86741927
(2-morpholin-4-yl-2-oxoethyl) 3-cyclopentylpropanoate
CID 2347988
tert-butyl 4-(morpholine-4-carbonylamino)butanoate
CID 159703563
2-(cyclohexylmethylamino)-1-morpholin-4-ylethanone
CID 21468665
2-(2-cyclohexylethylamino)-1-morpholin-4-ylethanone
CID 54932421
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl 4-[2-[[(3-chlorophenyl)methoxycarbonylamino]-(3-cyclohexylpropanoyl)amino]-5-oxopentanoyl]-2-phenylpiperazine-1-carboxylate
CID 175380377
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate (CID 87783412) is tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate is CC(C)(C)OC(=O)C(CC=O)N(NC(=O)N1CCOCC1)C(=O)CCC1CCCC1.
What is the InChIKey of tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate?
The InChIKey is LOXFEMRTTOIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-21(2,3)30-19(27)17(10-13-25)24(18(26)9-8-16-6-4-5-7-16)22-20(28)23-11-14-29-15-12-23/h13,16-17H,4-12,14-15H2,1-3H3,(H,22,28).
What are the key properties of tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate?
tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate has a molecular weight of 425.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate is sourced from PubChem (CID 87783412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).