bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C22H37NO10 — CID 11677249

IUPACbis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37NO10/c1-20(2,3)17(26)31-12-29-15(24)11-10-14(23-19(28)33-22(7,8)9)16(25)30-13-32-18(27)21(4,5)6/h14H,10-13H2,1-9H3,(H,23,28)/t14-/m0/s1
InChIKeyNEASKSKTBRIPIY-AWEZNQCLSA-N
MW475.54 g/mol
LogP2.84
Rot. Bonds9

About bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 11677249) has the molecular formula C22H37NO10 and a molecular weight of 475.54 g/mol. Its IUPAC name is bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID11677249
Molecular FormulaC22H37NO10
Molecular Weight475.54 g/mol
Exact Mass475.24
IUPAC Namebis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H37NO10/c1-20(2,3)17(26)31-12-29-15(24)11-10-14(23-19(28)33-22(7,8)9)16(25)30-13-32-18(27)21(4,5)6/h14H,10-13H2,1-9H3,(H,23,28)/t14-/m0/s1
InChIKeyNEASKSKTBRIPIY-AWEZNQCLSA-N
XLogP2.84
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89377017
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 22608546

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 11677249) is bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is NEASKSKTBRIPIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H37NO10/c1-20(2,3)17(26)31-12-29-15(24)11-10-14(23-19(28)33-22(7,8)9)16(25)30-13-32-18(27)21(4,5)6/h14H,10-13H2,1-9H3,(H,23,28)/t14-/m0/s1.
What are the key properties of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 475.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 11677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).