ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate

C17H30N2O5 — CID 56590979

IUPACethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H30N2O5/c1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b10-9+/t12-,13+/m0/s1
InChIKeyXTPZKCGUDGCIBS-CCJARXIYSA-N
MW342.44 g/mol
LogP2.16
Rot. Bonds7

About ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate

ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate (PubChem CID 56590979) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
PubChem CID56590979
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nameethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H30N2O5/c1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b10-9+/t12-,13+/m0/s1
InChIKeyXTPZKCGUDGCIBS-CCJARXIYSA-N
XLogP2.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.16
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)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate (CID 56590979) is ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate is CCOC(=O)/C=C/[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
The InChIKey is XTPZKCGUDGCIBS-CCJARXIYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-8-23-14(20)10-9-13(11(2)3)19-15(21)12(4)18-16(22)24-17(5,6)7/h9-13H,8H2,1-7H3,(H,18,22)(H,19,21)/b10-9+/t12-,13+/m0/s1.
What are the key properties of ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate?
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate has a molecular weight of 342.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate is sourced from PubChem (CID 56590979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).