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

C14H27NO5 — CID 139916681

IUPACpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-7-9-19-12(16)11(8-2)15(10-18-6)13(17)20-14(3,4)5/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyCFNSYHLWANYLLE-NSHDSACASA-N
MW289.37 g/mol
LogP2.56
Rot. Bonds7

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

propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 139916681) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID139916681
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namepropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-7-9-19-12(16)11(8-2)15(10-18-6)13(17)20-14(3,4)5/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyCFNSYHLWANYLLE-NSHDSACASA-N
XLogP2.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.56
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 propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 139916681) is propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is CFNSYHLWANYLLE-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO5/c1-7-9-19-12(16)11(8-2)15(10-18-6)13(17)20-14(3,4)5/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 289.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 139916681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).