methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

C20H28N2O7 — CID 69100253

IUPACmethyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)21-15(17(24)22(4)12-16(23)27-5)11-13-7-9-14(10-8-13)18(25)28-6/h7-10,15H,11-12H2,1-6H3,(H,21,26)/t15-/m0/s1
InChIKeyXDIPXDYGBCCTSE-HNNXBMFYSA-N
MW408.45 g/mol
LogP1.54
Rot. Bonds7

About methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (PubChem CID 69100253) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
PubChem CID69100253
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Namemethyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)21-15(17(24)22(4)12-16(23)27-5)11-13-7-9-14(10-8-13)18(25)28-6/h7-10,15H,11-12H2,1-6H3,(H,21,26)/t15-/m0/s1
InChIKeyXDIPXDYGBCCTSE-HNNXBMFYSA-N
XLogP1.54
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate with MolForge

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Related Compounds

3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
CID 69205989
tert-butyl N-[(2S)-1-[2-methoxyethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385223
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (CID 69100253) is methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is COC(=O)CN(C)C(=O)[C@H](Cc1ccc(C(=O)OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The InChIKey is XDIPXDYGBCCTSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-20(2,3)29-19(26)21-15(17(24)22(4)12-16(23)27-5)11-13-7-9-14(10-8-13)18(25)28-6/h7-10,15H,11-12H2,1-6H3,(H,21,26)/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is sourced from PubChem (CID 69100253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).