methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate

C20H33NO4 — CID 91752067

IUPACmethyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate
SMILESCCCC/C=C\C[C@@H]1C(=O)CC[C@H]1C(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C20H33NO4/c1-5-7-8-9-10-11-15-16(12-13-17(15)22)19(23)21-18(14(3)6-2)20(24)25-4/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,21,23)/b10-9-/t14?,15-,16+,18?/m0/s1
InChIKeyQGYGIGLKPMEWPT-NPGYTWMYSA-N
MW351.49 g/mol
LogP3.42
Rot. Bonds10

About methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate

methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate (PubChem CID 91752067) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate
PubChem CID91752067
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Namemethyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate
SMILESCCCC/C=C\C[C@@H]1C(=O)CC[C@H]1C(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C20H33NO4/c1-5-7-8-9-10-11-15-16(12-13-17(15)22)19(23)21-18(14(3)6-2)20(24)25-4/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,21,23)/b10-9-/t14?,15-,16+,18?/m0/s1
InChIKeyQGYGIGLKPMEWPT-NPGYTWMYSA-N
XLogP3.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
CID 91752069
methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
CID 174067701
methyl (2S,3S)-3-methyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]pentanoate
CID 124824414
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
cis-methyl (1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 175518754
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
methyl 2-[(2-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 64823561
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 102489020
(3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 162926879
cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid
CID 13323873
(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 146037282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate (CID 91752067) is methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate is CCCC/C=C\C[C@@H]1C(=O)CC[C@H]1C(=O)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate?
The InChIKey is QGYGIGLKPMEWPT-NPGYTWMYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-7-8-9-10-11-15-16(12-13-17(15)22)19(23)21-18(14(3)6-2)20(24)25-4/h9-10,14-16,18H,5-8,11-13H2,1-4H3,(H,21,23)/b10-9-/t14?,15-,16+,18?/m0/s1.
What are the key properties of methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate?
methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate has a molecular weight of 351.49 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 91752067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).