2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid

C12H16N4O2 — CID 116957399

IUPAC2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCNC(c1ccc2c(c1)ncn2C)C(N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-14-11(10(13)12(17)18)7-3-4-9-8(5-7)15-6-16(9)2/h3-6,10-11,14H,13H2,1-2H3,(H,17,18)
InChIKeyLHQRLWFYJBDJSJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.25
Rot. Bonds4

About 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid

2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid (PubChem CID 116957399) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
PubChem CID116957399
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCNC(c1ccc2c(c1)ncn2C)C(N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-14-11(10(13)12(17)18)7-3-4-9-8(5-7)15-6-16(9)2/h3-6,10-11,14H,13H2,1-2H3,(H,17,18)
InChIKeyLHQRLWFYJBDJSJ-UHFFFAOYSA-N
XLogP0.25
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid (CID 116957399) is 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid is CNC(c1ccc2c(c1)ncn2C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The InChIKey is LHQRLWFYJBDJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-14-11(10(13)12(17)18)7-3-4-9-8(5-7)15-6-16(9)2/h3-6,10-11,14H,13H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid?
2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid has a molecular weight of 248.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(methylamino)-3-(1-methylbenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 116957399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).