3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid

C18H17N3O4 — CID 11186823

IUPAC3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
SMILESNc1nc2cc(CCC(=O)O)ccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c19-18-20-13-7-11(3-6-17(22)23)1-4-14(13)21(18)9-12-2-5-15-16(8-12)25-10-24-15/h1-2,4-5,7-8H,3,6,9-10H2,(H2,19,20)(H,22,23)
InChIKeyMJSGIJXTSXQOEU-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.41
Rot. Bonds5

About 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid

3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid (PubChem CID 11186823) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
PubChem CID11186823
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
SMILESNc1nc2cc(CCC(=O)O)ccc2n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c19-18-20-13-7-11(3-6-17(22)23)1-4-14(13)21(18)9-12-2-5-15-16(8-12)25-10-24-15/h1-2,4-5,7-8H,3,6,9-10H2,(H2,19,20)(H,22,23)
InChIKeyMJSGIJXTSXQOEU-UHFFFAOYSA-N
XLogP2.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 79271698
3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid
CID 11221058
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112534203
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
CID 70735988
2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
CID 10180746
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(1,3-benzodioxol-5-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
CID 51277028
2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
CID 82306770
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid (CID 11186823) is 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid is Nc1nc2cc(CCC(=O)O)ccc2n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid?
The InChIKey is MJSGIJXTSXQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c19-18-20-13-7-11(3-6-17(22)23)1-4-14(13)21(18)9-12-2-5-15-16(8-12)25-10-24-15/h1-2,4-5,7-8H,3,6,9-10H2,(H2,19,20)(H,22,23).
What are the key properties of 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid?
3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 11186823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).