(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate

C18H26NO5- — CID 126961204

IUPAC(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC=O)C(=O)[O-]
InChIInChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14-,17-/m0/s1
InChIKeyBLZRWMJJRGXFHK-RAJZRIHCSA-M
MW336.41 g/mol
LogP0.79
Rot. Bonds10

About (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate

(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (PubChem CID 126961204) has the molecular formula C18H26NO5- and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
PubChem CID126961204
Molecular FormulaC18H26NO5-
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC=O)C(=O)[O-]
InChIInChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14-,17-/m0/s1
InChIKeyBLZRWMJJRGXFHK-RAJZRIHCSA-M
XLogP0.79
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (CID 126961204) is (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC=O)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The InChIKey is BLZRWMJJRGXFHK-RAJZRIHCSA-M. The full InChI is InChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14-,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate has a molecular weight of 336.41 g/mol, XLogP of 0.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-5-oxopent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is sourced from PubChem (CID 126961204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).