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

C15H26N2O5 — CID 91692133

IUPACethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-7-21-12(18)9-8-10(2)16-13(19)11(3)17-14(20)22-15(4,5)6/h8-11H,7H2,1-6H3,(H,16,19)(H,17,20)/b9-8+/t10-,11-/m0/s1
InChIKeyMHKCUBUWBNTLIX-WRSFFWLLSA-N
MW314.38 g/mol
LogP1.52
Rot. Bonds6

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

ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate (PubChem CID 91692133) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate
PubChem CID91692133
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-7-21-12(18)9-8-10(2)16-13(19)11(3)17-14(20)22-15(4,5)6/h8-11H,7H2,1-6H3,(H,16,19)(H,17,20)/b9-8+/t10-,11-/m0/s1
InChIKeyMHKCUBUWBNTLIX-WRSFFWLLSA-N
XLogP1.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.52
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)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate (CID 91692133) is ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate is CCOC(=O)/C=C/[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate?
The InChIKey is MHKCUBUWBNTLIX-WRSFFWLLSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-21-12(18)9-8-10(2)16-13(19)11(3)17-14(20)22-15(4,5)6/h8-11H,7H2,1-6H3,(H,16,19)(H,17,20)/b9-8+/t10-,11-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-2-enoate is sourced from PubChem (CID 91692133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).