(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C15H21NO6 — CID 6426712

IUPAC(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC/C(=C/C=C/C(C)C(=O)O)[C@H]1CN[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)/b5-3+,8-4-/t9?,10-,11+,13-/m0/s1
InChIKeyVZFRNCSOCOPNDB-GDGLACKDSA-N
MW311.33 g/mol
LogP0.97
Rot. Bonds7

About (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 6426712) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID6426712
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC/C(=C/C=C/C(C)C(=O)O)[C@H]1CN[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)/b5-3+,8-4-/t9?,10-,11+,13-/m0/s1
InChIKeyVZFRNCSOCOPNDB-GDGLACKDSA-N
XLogP0.97
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 177451742
(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;hydrate
CID 11954253
4-(1-carboxyethyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 164608551
(2S,3S,4R)-3-(carboxymethyl)-4-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10543350
3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
CID 67777938
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 10685849
2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
CID 46905300
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 102000332
3-ethyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 155895517
(2R,3R,4R)-3-(carboxymethyl)-4-[1-(3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxylic acid
CID 102000334
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
3-methylazetidine-2-carboxylic acid
CID 22326246

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 6426712) is (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C/C(=C/C=C/C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VZFRNCSOCOPNDB-GDGLACKDSA-N. 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)/b5-3+,8-4-/t9?,10-,11+,13-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6426712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).