methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate

C24H31N3O6 — CID 122455545

IUPACmethyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccc(NC(=O)NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31N3O6/c1-23(2,3)33-22(30)26-15-9-14-25-21(29)27-19-13-8-12-18(16-19)24(31,20(28)32-4)17-10-6-5-7-11-17/h5-8,10-13,16,31H,9,14-15H2,1-4H3,(H,26,30)(H2,25,27,29)
InChIKeyDDOSDYQECISKGN-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.13
Rot. Bonds8

About methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate

methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate (PubChem CID 122455545) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate
PubChem CID122455545
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Namemethyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccc(NC(=O)NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31N3O6/c1-23(2,3)33-22(30)26-15-9-14-25-21(29)27-19-13-8-12-18(16-19)24(31,20(28)32-4)17-10-6-5-7-11-17/h5-8,10-13,16,31H,9,14-15H2,1-4H3,(H,26,30)(H2,25,27,29)
InChIKeyDDOSDYQECISKGN-UHFFFAOYSA-N
XLogP3.13
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180480
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
CID 67975455
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 86650505
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 91280373
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate?
The IUPAC name of methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate (CID 122455545) is methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate is COC(=O)C(O)(c1ccccc1)c1cccc(NC(=O)NCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate?
The InChIKey is DDOSDYQECISKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-23(2,3)33-22(30)26-15-9-14-25-21(29)27-19-13-8-12-18(16-19)24(31,20(28)32-4)17-10-6-5-7-11-17/h5-8,10-13,16,31H,9,14-15H2,1-4H3,(H,26,30)(H2,25,27,29).
What are the key properties of methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate?
methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate has a molecular weight of 457.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate is sourced from PubChem (CID 122455545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).