(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate

C15H19NO6-2 — CID 24916945

IUPAC(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILESC/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]
InChIInChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
InChIKeyVZFRNCSOCOPNDB-AOKDLOFSSA-L
MW309.32 g/mol
LogP-4.06
Rot. Bonds7

About (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate

(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate (PubChem CID 24916945) has the molecular formula C15H19NO6-2 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
PubChem CID24916945
Molecular FormulaC15H19NO6-2
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILESC/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]
InChIInChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
InChIKeyVZFRNCSOCOPNDB-AOKDLOFSSA-L
XLogP-4.06
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-4.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Domoic Acid
CID 5282253
alpha-Kainic acid
CID 10255
Isodomoic acid E
CID 44568340
Kainate
CID 73755076
isodomoic acid F
CID 101790920
isodomoic acid D
CID 6442551
Domoic acid C5'-diastereomer
CID 5311075
CID 44338126
CID 44338126
(2S,3S,4S)-3-(carboxylatomethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate
CID 40469935
Isodomoic acid A
CID 6442601
(2S,3S,4R)-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid
CID 6603893
Kainic acid monohydrate
CID 11954253

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate (CID 24916945) is (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate is C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-].
What is the InChIKey of (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The InChIKey is VZFRNCSOCOPNDB-AOKDLOFSSA-L. The full InChI is InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1.
What are the key properties of (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of -4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxylatohepta-2,4-dien-2-yl]-3-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 24916945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).