dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate

C15H27NO9S — CID 142787517

IUPACdimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate
SMILESCCCC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H27NO9S/c1-8-9-10(16-13(19)24-14(2,3)4)15(11(17)22-5,12(18)23-6)25-26(7,20)21/h10H,8-9H2,1-7H3,(H,16,19)
InChIKeyVAQKDRLMYUNRGR-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.74
Rot. Bonds8

About dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate (PubChem CID 142787517) has the molecular formula C15H27NO9S and a molecular weight of 397.45 g/mol. Its IUPAC name is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate
PubChem CID142787517
Molecular FormulaC15H27NO9S
Molecular Weight397.45 g/mol
Exact Mass397.14
IUPAC Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate
SMILESCCCC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H27NO9S/c1-8-9-10(16-13(19)24-14(2,3)4)15(11(17)22-5,12(18)23-6)25-26(7,20)21/h10H,8-9H2,1-7H3,(H,16,19)
InChIKeyVAQKDRLMYUNRGR-UHFFFAOYSA-N
XLogP0.74
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118204328
methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 88987018
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate?
The IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate (CID 142787517) is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate.
What is the SMILES notation for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate?
The canonical SMILES for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate is CCCC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate?
The InChIKey is VAQKDRLMYUNRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO9S/c1-8-9-10(16-13(19)24-14(2,3)4)15(11(17)22-5,12(18)23-6)25-26(7,20)21/h10H,8-9H2,1-7H3,(H,16,19).
What are the key properties of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate?
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate has a molecular weight of 397.45 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate is sourced from PubChem (CID 142787517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).