ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate

C21H29NO5 — CID 15811769

IUPACethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-6-26-19(24)15-18(23)13-12-17(14-16-10-8-7-9-11-16)22(5)20(25)27-21(2,3)4/h7-13,17H,6,14-15H2,1-5H3/b13-12+/t17-/m0/s1
InChIKeyYXXCDBORWAEFSK-UJGDBWEASA-N
MW375.47 g/mol
LogP3.54
Rot. Bonds8

About ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate

ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate (PubChem CID 15811769) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate
PubChem CID15811769
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-6-26-19(24)15-18(23)13-12-17(14-16-10-8-7-9-11-16)22(5)20(25)27-21(2,3)4/h7-13,17H,6,14-15H2,1-5H3/b13-12+/t17-/m0/s1
InChIKeyYXXCDBORWAEFSK-UJGDBWEASA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate?
The IUPAC name of ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate (CID 15811769) is ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate.
What is the SMILES notation for ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate?
The canonical SMILES for ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate is CCOC(=O)CC(=O)/C=C/[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate?
The InChIKey is YXXCDBORWAEFSK-UJGDBWEASA-N. The full InChI is InChI=1S/C21H29NO5/c1-6-26-19(24)15-18(23)13-12-17(14-16-10-8-7-9-11-16)22(5)20(25)27-21(2,3)4/h7-13,17H,6,14-15H2,1-5H3/b13-12+/t17-/m0/s1.
What are the key properties of ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate?
ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6R)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-7-phenylhept-4-enoate is sourced from PubChem (CID 15811769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).