3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid

C12H18N4O3 — CID 107864239

IUPAC3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCC1CCNC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3/c1-7-2-3-14-10(7)11(17)16-9(12(18)19)4-8-5-13-6-15-8/h5-7,9-10,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyRUJCPDUOKJTKBL-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.48
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 107864239) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID107864239
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCC1CCNC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3/c1-7-2-3-14-10(7)11(17)16-9(12(18)19)4-8-5-13-6-15-8/h5-7,9-10,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyRUJCPDUOKJTKBL-UHFFFAOYSA-N
XLogP-0.48
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 107864239) is 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid is CC1CCNC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is RUJCPDUOKJTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7-2-3-14-10(7)11(17)16-9(12(18)19)4-8-5-13-6-15-8/h5-7,9-10,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107864239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).