3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid

C13H15N3O3 — CID 117407033

IUPAC3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc2c(c1)[nH]c(=O)n2C1CC1
InChIInChI=1S/C13H15N3O3/c14-6-9(12(17)18)7-1-4-11-10(5-7)15-13(19)16(11)8-2-3-8/h1,4-5,8-9H,2-3,6,14H2,(H,15,19)(H,17,18)
InChIKeyKLUBRCIHOVPYPJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.79
Rot. Bonds4

About 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid

3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid (PubChem CID 117407033) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
PubChem CID117407033
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc2c(c1)[nH]c(=O)n2C1CC1
InChIInChI=1S/C13H15N3O3/c14-6-9(12(17)18)7-1-4-11-10(5-7)15-13(19)16(11)8-2-3-8/h1,4-5,8-9H,2-3,6,14H2,(H,15,19)(H,17,18)
InChIKeyKLUBRCIHOVPYPJ-UHFFFAOYSA-N
XLogP0.79
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid (CID 117407033) is 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid is NCC(C(=O)O)c1ccc2c(c1)[nH]c(=O)n2C1CC1.
What is the InChIKey of 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid?
The InChIKey is KLUBRCIHOVPYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-6-9(12(17)18)7-1-4-11-10(5-7)15-13(19)16(11)8-2-3-8/h1,4-5,8-9H,2-3,6,14H2,(H,15,19)(H,17,18).
What are the key properties of 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid?
3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-cyclopropyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 117407033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).