2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate

C22H30N2O8 — CID 46222746

IUPAC2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate
SMILESCC(C)COC(=O)OC(=O)C(=O)c1ccccc1NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O8/c1-14(2)13-30-21(29)31-19(27)18(26)15-9-6-7-10-16(15)24-17(25)11-8-12-23-20(28)32-22(3,4)5/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,23,28)(H,24,25)
InChIKeyFTXHMJCCRGVMIB-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.45
Rot. Bonds9

About 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate

2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate (PubChem CID 46222746) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate
PubChem CID46222746
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate
SMILESCC(C)COC(=O)OC(=O)C(=O)c1ccccc1NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O8/c1-14(2)13-30-21(29)31-19(27)18(26)15-9-6-7-10-16(15)24-17(25)11-8-12-23-20(28)32-22(3,4)5/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,23,28)(H,24,25)
InChIKeyFTXHMJCCRGVMIB-UHFFFAOYSA-N
XLogP3.45
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-oxo-4-(2-piperidin-1-ylanilino)butyl]carbamate
CID 60620853
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
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tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
tert-butyl N-[5-[2-[(5-amino-4-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]anilino]-5-oxopentyl]carbamate
CID 166873098
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
CID 46224124

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate?
The IUPAC name of 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate (CID 46222746) is 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate.
What is the SMILES notation for 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate?
The canonical SMILES for 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate is CC(C)COC(=O)OC(=O)C(=O)c1ccccc1NC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate?
The InChIKey is FTXHMJCCRGVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-14(2)13-30-21(29)31-19(27)18(26)15-9-6-7-10-16(15)24-17(25)11-8-12-23-20(28)32-22(3,4)5/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,23,28)(H,24,25).
What are the key properties of 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate?
2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate has a molecular weight of 450.49 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]-2-oxoacetate is sourced from PubChem (CID 46222746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).