ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C12H21NO6 — CID 102512536

IUPACethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)N(OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-6-18-10(15)9(7-8-14)13(17-5)11(16)19-12(2,3)4/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyUHNIWJNGNQZIFD-VIFPVBQESA-N
MW275.30 g/mol
LogP1.31
Rot. Bonds6

About ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 102512536) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID102512536
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nameethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC=O)N(OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-6-18-10(15)9(7-8-14)13(17-5)11(16)19-12(2,3)4/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyUHNIWJNGNQZIFD-VIFPVBQESA-N
XLogP1.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 102512536) is ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is CCOC(=O)[C@H](CC=O)N(OC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is UHNIWJNGNQZIFD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO6/c1-6-18-10(15)9(7-8-14)13(17-5)11(16)19-12(2,3)4/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 275.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 102512536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).