methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C13H21NO5 — CID 101245367

IUPACmethyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESC/C=C(/C(=O)OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-7-9(11(16)18-6)10(15)8(2)14-12(17)19-13(3,4)5/h7-8H,1-6H3,(H,14,17)/b9-7+/t8-/m0/s1
InChIKeyMWXHFXVIRWPMQH-INTFFVIUSA-N
MW271.31 g/mol
LogP1.59
Rot. Bonds4

About methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 101245367) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID101245367
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESC/C=C(/C(=O)OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-7-9(11(16)18-6)10(15)8(2)14-12(17)19-13(3,4)5/h7-8H,1-6H3,(H,14,17)/b9-7+/t8-/m0/s1
InChIKeyMWXHFXVIRWPMQH-INTFFVIUSA-N
XLogP1.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 101245367) is methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is C/C=C(/C(=O)OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is MWXHFXVIRWPMQH-INTFFVIUSA-N. The full InChI is InChI=1S/C13H21NO5/c1-7-9(11(16)18-6)10(15)8(2)14-12(17)19-13(3,4)5/h7-8H,1-6H3,(H,14,17)/b9-7+/t8-/m0/s1.
What are the key properties of methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 271.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 101245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).