dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

C18H25NO6 — CID 102476683

IUPACdimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(22)19-13(12-10-8-7-9-11-12)18(4,14(20)23-5)15(21)24-6/h7-11,13H,1-6H3,(H,19,22)/t13-/m1/s1
InChIKeyZBQXLRPFBHHRQC-CYBMUJFWSA-N
MW351.40 g/mol
LogP2.60
Rot. Bonds5

About dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate

dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (PubChem CID 102476683) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
PubChem CID102476683
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namedimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-17(2,3)25-16(22)19-13(12-10-8-7-9-11-12)18(4,14(20)23-5)15(21)24-6/h7-11,13H,1-6H3,(H,19,22)/t13-/m1/s1
InChIKeyZBQXLRPFBHHRQC-CYBMUJFWSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
CID 140557328
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate
CID 42544367

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate (CID 102476683) is dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is COC(=O)C(C)(C(=O)OC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
The InChIKey is ZBQXLRPFBHHRQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25NO6/c1-17(2,3)25-16(22)19-13(12-10-8-7-9-11-12)18(4,14(20)23-5)15(21)24-6/h7-11,13H,1-6H3,(H,19,22)/t13-/m1/s1.
What are the key properties of dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate?
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate is sourced from PubChem (CID 102476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).