3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid

C21H17N3O3 — CID 118709964

IUPAC3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3/c25-20(15-10-9-13-5-1-2-6-14(13)11-15)24-18(21(26)27)12-19-22-16-7-3-4-8-17(16)23-19/h1-11,18H,12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyHOWVHHMEPAYTSJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.14
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid

3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid (PubChem CID 118709964) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
PubChem CID118709964
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3/c25-20(15-10-9-13-5-1-2-6-14(13)11-15)24-18(21(26)27)12-19-22-16-7-3-4-8-17(16)23-19/h1-11,18H,12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyHOWVHHMEPAYTSJ-UHFFFAOYSA-N
XLogP3.14
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid (CID 118709964) is 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid is O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
The InChIKey is HOWVHHMEPAYTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-20(15-10-9-13-5-1-2-6-14(13)11-15)24-18(21(26)27)12-19-22-16-7-3-4-8-17(16)23-19/h1-11,18H,12H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid?
3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 118709964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).