methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate

C19H31N3O6 — CID 5271074

IUPACmethyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H31N3O6/c1-5-28-16(23)7-6-14(11-13-8-9-20-17(13)24)21-19(26)22-15(10-12(2)3)18(25)27-4/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,24)(H2,21,22,26)/b7-6+/t13-,14+,15-/m0/s1
InChIKeySGWQDSQTRJZAPV-PZECUIMESA-N
MW397.47 g/mol
LogP0.89
Rot. Bonds10

About methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate (PubChem CID 5271074) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate
PubChem CID5271074
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Namemethyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H31N3O6/c1-5-28-16(23)7-6-14(11-13-8-9-20-17(13)24)21-19(26)22-15(10-12(2)3)18(25)27-4/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,24)(H2,21,22,26)/b7-6+/t13-,14+,15-/m0/s1
InChIKeySGWQDSQTRJZAPV-PZECUIMESA-N
XLogP0.89
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate (CID 5271074) is methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate?
The InChIKey is SGWQDSQTRJZAPV-PZECUIMESA-N. The full InChI is InChI=1S/C19H31N3O6/c1-5-28-16(23)7-6-14(11-13-8-9-20-17(13)24)21-19(26)22-15(10-12(2)3)18(25)27-4/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,24)(H2,21,22,26)/b7-6+/t13-,14+,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate has a molecular weight of 397.47 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 5271074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).