methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C12H23NO5 — CID 139916781

IUPACmethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCC[C@@H](C(=O)OC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-7-9(10(14)17-6)13(8-16-5)11(15)18-12(2,3)4/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyUOKQWZHXJWBUCK-VIFPVBQESA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds5

About methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 139916781) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID139916781
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namemethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCC[C@@H](C(=O)OC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-7-9(10(14)17-6)13(8-16-5)11(15)18-12(2,3)4/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyUOKQWZHXJWBUCK-VIFPVBQESA-N
XLogP1.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 139916781) is methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CC[C@@H](C(=O)OC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is UOKQWZHXJWBUCK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO5/c1-7-9(10(14)17-6)13(8-16-5)11(15)18-12(2,3)4/h9H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 261.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 139916781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).