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

C18H28NO4- — CID 146037282

IUPAC(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC/C=C\CC1C(=O)CCC1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13?,14?,17-/m0/s1
InChIKeyIBZYPBGPOGJMBF-PHZNYZCBSA-M
MW322.43 g/mol
LogP1.61
Rot. Bonds9

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

(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (PubChem CID 146037282) has the molecular formula C18H28NO4- and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
PubChem CID146037282
Molecular FormulaC18H28NO4-
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC/C=C\CC1C(=O)CCC1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13?,14?,17-/m0/s1
InChIKeyIBZYPBGPOGJMBF-PHZNYZCBSA-M
XLogP1.61
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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
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
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 100938811
(2S)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
CID 146037330
methyl 3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(2E)-penta-2,4-dienyl]cyclopentyl]acetyl]amino]pentanoate
CID 91752069
methoxymethane;3-methyl-2-[[2-[3-methylidene-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 144809041
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
1-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]cyclopropane-1-carboxylate
CID 126961165
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (CID 146037282) is (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is CC/C=C\CC1C(=O)CCC1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The InChIKey is IBZYPBGPOGJMBF-PHZNYZCBSA-M. The full InChI is InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13?,14?,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate has a molecular weight of 322.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is sourced from PubChem (CID 146037282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).