(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

C13H20N4O3 — CID 70748216

IUPAC(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1nccn1CCC(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-2-11-15-4-6-16(11)5-3-12(18)17-8-9(14)7-10(17)13(19)20/h4,6,9-10H,2-3,5,7-8,14H2,1H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyVPDZANVBWWXFOK-UWVGGRQHSA-N
MW280.33 g/mol
LogP-0.15
Rot. Bonds5

About (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70748216) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70748216
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1nccn1CCC(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-2-11-15-4-6-16(11)5-3-12(18)17-8-9(14)7-10(17)13(19)20/h4,6,9-10H,2-3,5,7-8,14H2,1H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyVPDZANVBWWXFOK-UWVGGRQHSA-N
XLogP-0.15
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 70748216) is (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is CCc1nccn1CCC(=O)N1C[C@@H](N)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VPDZANVBWWXFOK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-11-15-4-6-16(11)5-3-12(18)17-8-9(14)7-10(17)13(19)20/h4,6,9-10H,2-3,5,7-8,14H2,1H3,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70748216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).