ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate

C18H32N2O5 — CID 91692132

IUPACethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-24-15(21)10-9-14(11-12(2)3)20-16(22)13(4)19-17(23)25-18(5,6)7/h9-10,12-14H,8,11H2,1-7H3,(H,19,23)(H,20,22)/b10-9+/t13-,14+/m0/s1
InChIKeyQHZSZANYKZOFQJ-XACNLCELSA-N
MW356.46 g/mol
LogP2.55
Rot. Bonds8

About ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate

ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate (PubChem CID 91692132) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate
PubChem CID91692132
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nameethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-24-15(21)10-9-14(11-12(2)3)20-16(22)13(4)19-17(23)25-18(5,6)7/h9-10,12-14H,8,11H2,1-7H3,(H,19,23)(H,20,22)/b10-9+/t13-,14+/m0/s1
InChIKeyQHZSZANYKZOFQJ-XACNLCELSA-N
XLogP2.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate (CID 91692132) is ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate?
The InChIKey is QHZSZANYKZOFQJ-XACNLCELSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-24-15(21)10-9-14(11-12(2)3)20-16(22)13(4)19-17(23)25-18(5,6)7/h9-10,12-14H,8,11H2,1-7H3,(H,19,23)(H,20,22)/b10-9+/t13-,14+/m0/s1.
What are the key properties of ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate?
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate has a molecular weight of 356.46 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 91692132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).