methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C14H25NO9S — CID 146336258

IUPACmethyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)OC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C14H25NO9S/c1-9(23-10(16)7-8-25(19,20)22-6)11(12(17)21-5)15-13(18)24-14(2,3)4/h9,11H,7-8H2,1-6H3,(H,15,18)
InChIKeyLWDCCUHWTWALEH-UHFFFAOYSA-N
MW383.42 g/mol
LogP0.35
Rot. Bonds8

About methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 146336258) has the molecular formula C14H25NO9S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID146336258
Molecular FormulaC14H25NO9S
Molecular Weight383.42 g/mol
Exact Mass383.13
IUPAC Namemethyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)OC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C14H25NO9S/c1-9(23-10(16)7-8-25(19,20)22-6)11(12(17)21-5)15-13(18)24-14(2,3)4/h9,11H,7-8H2,1-6H3,(H,15,18)
InChIKeyLWDCCUHWTWALEH-UHFFFAOYSA-N
XLogP0.35
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
CID 146336297
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate
CID 146336193
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 146336258) is methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(C)OC(=O)CCS(=O)(=O)OC.
What is the InChIKey of methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LWDCCUHWTWALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO9S/c1-9(23-10(16)7-8-25(19,20)22-6)11(12(17)21-5)15-13(18)24-14(2,3)4/h9,11H,7-8H2,1-6H3,(H,15,18).
What are the key properties of methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 383.42 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 146336258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).