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

C18H28NO4- — CID 54758681

IUPAC(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=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-QPERPISQSA-M
MW322.43 g/mol
LogP1.61
Rot. Bonds9

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

(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (PubChem CID 54758681) has the molecular formula C18H28NO4- and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
PubChem CID54758681
Molecular FormulaC18H28NO4-
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=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-QPERPISQSA-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'}

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Related Compounds

(-)-JA-L-Ile
CID 5497150
N-({(1r,2s)-3-Oxo-2-[(2z)-Pent-2-En-1-Yl]cyclopentyl}acetyl)-L-Isoleucine
CID 25190944
(+)-7-iso-12-hydroxyjasmonoyl-L-isoleucine
CID 126456509
(3R,7R)-JA-Ile
CID 72731596
(3R, 7S)-12COOH-JA-Ile
CID 126961097
(3R, 7S)-12-oxojasmonoyl-isoleucine
CID 126961204
(2S)-4-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 122391302
(2S,3S)-3-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 126843443
(2S,3S)-2-(2-{(1R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetamido)-3-methylpentanoate
CID 131708340
(2S,3S)-3-methyl-2-(2-{(1R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoate
CID 131708342
cis-(+)-12-Oxo-phytodienoyl-(S)-isoleucine
CID 25190949
4-Methyl-2-[[2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetyl]amino]pentanoic acid
CID 71339735

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate (CID 54758681) is (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)[O-])[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
The InChIKey is IBZYPBGPOGJMBF-QPERPISQSA-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-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate?
(2S,3S)-3-methyl-2-[[2-[(1R,2S)-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-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate is sourced from PubChem (CID 54758681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).