methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate

C19H29NO4 — CID 91752069

IUPACmethyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
SMILESC=C/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C19H29NO4/c1-5-7-8-9-15-14(10-11-16(15)21)12-17(22)20-18(13(3)6-2)19(23)24-4/h5,7-8,13-15,18H,1,6,9-12H2,2-4H3,(H,20,22)/b8-7+/t13?,14-,15+,18?/m1/s1
InChIKeyMDFCXIXKDNKNPM-NYVRZKQMSA-N
MW335.44 g/mol
LogP2.81
Rot. Bonds9

About methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate (PubChem CID 91752069) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
PubChem CID91752069
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
SMILESC=C/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C19H29NO4/c1-5-7-8-9-15-14(10-11-16(15)21)12-17(22)20-18(13(3)6-2)19(23)24-4/h5,7-8,13-15,18H,1,6,9-12H2,2-4H3,(H,20,22)/b8-7+/t13?,14-,15+,18?/m1/s1
InChIKeyMDFCXIXKDNKNPM-NYVRZKQMSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
CID 14455498
methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
CID 6427972
(3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 162926879
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 102489020
(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 146037282
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 100938811
methoxymethane;3-methyl-2-[[2-[3-methylidene-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 144809041
(2S)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
CID 146037330
methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate
CID 91752067
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 158002521
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate (CID 91752069) is methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate is C=C/C=C/C[C@@H]1C(=O)CC[C@@H]1CC(=O)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate?
The InChIKey is MDFCXIXKDNKNPM-NYVRZKQMSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-7-8-9-15-14(10-11-16(15)21)12-17(22)20-18(13(3)6-2)19(23)24-4/h5,7-8,13-15,18H,1,6,9-12H2,2-4H3,(H,20,22)/b8-7+/t13?,14-,15+,18?/m1/s1.
What are the key properties of methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate has a molecular weight of 335.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate is sourced from PubChem (CID 91752069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).