ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate

C15H26N2O5 — CID 54393367

IUPACethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H26N2O5/c1-7-9-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyVIFNRCABOYCMRX-QWRGUYRKSA-N
MW314.38 g/mol
LogP1.52
Rot. Bonds7

About ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (PubChem CID 54393367) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
PubChem CID54393367
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C15H26N2O5/c1-7-9-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyVIFNRCABOYCMRX-QWRGUYRKSA-N
XLogP1.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (CID 54393367) is ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate is C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The InChIKey is VIFNRCABOYCMRX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-9-11(17-14(20)22-15(4,5)6)12(18)16-10(3)13(19)21-8-2/h7,10-11H,1,8-9H2,2-6H3,(H,16,18)(H,17,20)/t10-,11-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate has a molecular weight of 314.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate is sourced from PubChem (CID 54393367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).