methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

C20H30N2O6 — CID 102278469

IUPACmethyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O6/c1-19(2,3)27-17(24)14(21)15(22-18(25)28-20(4,5)6)12-8-10-13(11-9-12)16(23)26-7/h8-11,14-15H,21H2,1-7H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyMRLTYERBTOUOHP-HUUCEWRRSA-N
MW394.47 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (PubChem CID 102278469) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
PubChem CID102278469
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Namemethyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O6/c1-19(2,3)27-17(24)14(21)15(22-18(25)28-20(4,5)6)12-8-10-13(11-9-12)16(23)26-7/h8-11,14-15H,21H2,1-7H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyMRLTYERBTOUOHP-HUUCEWRRSA-N
XLogP2.71
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[(E,1S,2S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpent-3-enyl]benzoate
CID 164667586
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
CID 175666923
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (CID 102278469) is methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is COC(=O)c1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
The InChIKey is MRLTYERBTOUOHP-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-19(2,3)27-17(24)14(21)15(22-18(25)28-20(4,5)6)12-8-10-13(11-9-12)16(23)26-7/h8-11,14-15H,21H2,1-7H3,(H,22,25)/t14-,15-/m1/s1.
What are the key properties of methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is sourced from PubChem (CID 102278469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).