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

C19H27N3O10 — CID 46905300

IUPAC2-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
SMILESC=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.Cc1onc(OCC(=O)O)c1CC(N)C(=O)O
InChIInChI=1S/C10H15NO4.C9H12N2O6/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13;1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15);6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+,9-;/m0./s1
InChIKeyUKGYIXLUZWMQGT-SLGZUKMRSA-N
MW457.44 g/mol
LogP-0.27
Rot. Bonds10

About 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

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 (PubChem CID 46905300) has the molecular formula C19H27N3O10 and a molecular weight of 457.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID46905300
Molecular FormulaC19H27N3O10
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Name2-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
SMILESC=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.Cc1onc(OCC(=O)O)c1CC(N)C(=O)O
InChIInChI=1S/C10H15NO4.C9H12N2O6/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13;1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15);6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+,9-;/m0./s1
InChIKeyUKGYIXLUZWMQGT-SLGZUKMRSA-N
XLogP-0.27
TPSA222.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.Cc1onc(OCC(=O)O)c1CC(N)C(=O)O.
What is the InChIKey of 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?
The InChIKey is UKGYIXLUZWMQGT-SLGZUKMRSA-N. The full InChI is InChI=1S/C10H15NO4.C9H12N2O6/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13;1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15);6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+,9-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 457.44 g/mol, XLogP of -0.27, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).