methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C15H25NO7 — CID 15431939

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-14(2,3)22-12(19)16(13(20)23-15(4,5)6)10(8-9-17)11(18)21-7/h9-10H,8H2,1-7H3/t10-/m0/s1
InChIKeyQFEVCOWXQPPBLI-JTQLQIEISA-N
MW331.37 g/mol
LogP2.29
Rot. Bonds4

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 15431939) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID15431939
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-14(2,3)22-12(19)16(13(20)23-15(4,5)6)10(8-9-17)11(18)21-7/h9-10H,8H2,1-7H3/t10-/m0/s1
InChIKeyQFEVCOWXQPPBLI-JTQLQIEISA-N
XLogP2.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 15431939) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is COC(=O)[C@H](CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is QFEVCOWXQPPBLI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25NO7/c1-14(2,3)22-12(19)16(13(20)23-15(4,5)6)10(8-9-17)11(18)21-7/h9-10H,8H2,1-7H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 331.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 15431939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).