7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid

C14H23NO6 — CID 123357313

IUPAC7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
SMILESCCOC(=O)C=CCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO6/c1-5-20-11(16)9-7-6-8-10(12(17)18)15-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyVOWGNXKFOBPBJR-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.86
Rot. Bonds7

About 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid

7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid (PubChem CID 123357313) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
PubChem CID123357313
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
SMILESCCOC(=O)C=CCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO6/c1-5-20-11(16)9-7-6-8-10(12(17)18)15-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyVOWGNXKFOBPBJR-UHFFFAOYSA-N
XLogP1.86
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z,6S)-7-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 11784266
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 132565041
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
(2R)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 122211576
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134841702
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid?
The IUPAC name of 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid (CID 123357313) is 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid.
What is the SMILES notation for 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid?
The canonical SMILES for 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid is CCOC(=O)C=CCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid?
The InChIKey is VOWGNXKFOBPBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-20-11(16)9-7-6-8-10(12(17)18)15-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid?
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid is sourced from PubChem (CID 123357313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).