methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate

C18H29NO4 — CID 14455498

IUPACmethyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
SMILESCC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(12(2)3)18(22)23-4/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,19,21)/b7-6-/t13-,14-,17+/m1/s1
InChIKeyGDPPAUUXPQZOBY-KPSXWLBTSA-N
MW323.43 g/mol
LogP2.64
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate (PubChem CID 14455498) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
PubChem CID14455498
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
SMILESCC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(12(2)3)18(22)23-4/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,19,21)/b7-6-/t13-,14-,17+/m1/s1
InChIKeyGDPPAUUXPQZOBY-KPSXWLBTSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 146037282
methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
CID 91752069
(2S)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
CID 146037330
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 102489020
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 100938811
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate (CID 14455498) is methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate is CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate?
The InChIKey is GDPPAUUXPQZOBY-KPSXWLBTSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(12(2)3)18(22)23-4/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,19,21)/b7-6-/t13-,14-,17+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate has a molecular weight of 323.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate is sourced from PubChem (CID 14455498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).