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

C15H26N2O5 — CID 54393368

IUPACethyl (2S)-2-[[(2R)-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-WDEREUQCSA-N
MW314.38 g/mol
LogP1.52
Rot. Bonds7

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

ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (PubChem CID 54393368) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
PubChem CID54393368
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameethyl (2S)-2-[[(2R)-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-WDEREUQCSA-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'}

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

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Related Compounds

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
CID 171544517
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate (CID 54393368) is ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R)-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-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
The InChIKey is VIFNRCABOYCMRX-WDEREUQCSA-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-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate?
ethyl (2S)-2-[[(2R)-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-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate is sourced from PubChem (CID 54393368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).