methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C10H17NO5 — CID 13370360

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4/h6-7H,5H2,1-4H3,(H,11,14)/t7-/m0/s1
InChIKeyYRBARHABTATAFQ-ZETCQYMHSA-N
MW231.25 g/mol
LogP0.64
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 13370360) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID13370360
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4/h6-7H,5H2,1-4H3,(H,11,14)/t7-/m0/s1
InChIKeyYRBARHABTATAFQ-ZETCQYMHSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 13370360) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)[C@H](CC=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is YRBARHABTATAFQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-7(5-6-12)8(13)15-4/h6-7H,5H2,1-4H3,(H,11,14)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 231.25 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 13370360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).