4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid

C24H35NO8 — CID 174301701

IUPAC4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1cc(C(=O)OC(C)(C)C)ccc1CNC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C24H35NO8/c1-14(19(26)27)18(21(29)31-8)12-17-11-15(20(28)32-23(2,3)4)9-10-16(17)13-25-22(30)33-24(5,6)7/h9-11,14,18H,12-13H2,1-8H3,(H,25,30)(H,26,27)
InChIKeyYGAPYBPUNGZULT-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.72
Rot. Bonds8

About 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid

4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 174301701) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid
PubChem CID174301701
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1cc(C(=O)OC(C)(C)C)ccc1CNC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C24H35NO8/c1-14(19(26)27)18(21(29)31-8)12-17-11-15(20(28)32-23(2,3)4)9-10-16(17)13-25-22(30)33-24(5,6)7/h9-11,14,18H,12-13H2,1-8H3,(H,25,30)(H,26,27)
InChIKeyYGAPYBPUNGZULT-UHFFFAOYSA-N
XLogP3.72
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
CID 70149395
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
tert-butyl N-[(2-ethyl-4-ethylsulfanylphenyl)methyl]carbamate
CID 134320057
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid (CID 174301701) is 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid is COC(=O)C(Cc1cc(C(=O)OC(C)(C)C)ccc1CNC(=O)OC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid?
The InChIKey is YGAPYBPUNGZULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO8/c1-14(19(26)27)18(21(29)31-8)12-17-11-15(20(28)32-23(2,3)4)9-10-16(17)13-25-22(30)33-24(5,6)7/h9-11,14,18H,12-13H2,1-8H3,(H,25,30)(H,26,27).
What are the key properties of 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid?
4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 465.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 174301701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).