(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid

C22H18ClN3O3 — CID 143212465

IUPAC(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccc2ccccc12)N[C@H](Cc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C22H18ClN3O3/c23-15-8-9-17-18(11-15)25-20(24-17)12-19(22(28)29)26-21(27)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,11,19H,10,12H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m1/s1
InChIKeyVYZTTXWZAVEGJF-LJQANCHMSA-N
MW407.86 g/mol
LogP3.72
Rot. Bonds6

About (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid

(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid (PubChem CID 143212465) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
PubChem CID143212465
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccc2ccccc12)N[C@H](Cc1nc2ccc(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C22H18ClN3O3/c23-15-8-9-17-18(11-15)25-20(24-17)12-19(22(28)29)26-21(27)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,11,19H,10,12H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m1/s1
InChIKeyVYZTTXWZAVEGJF-LJQANCHMSA-N
XLogP3.72
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid (CID 143212465) is (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid is O=C(Cc1cccc2ccccc12)N[C@H](Cc1nc2ccc(Cl)cc2[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid?
The InChIKey is VYZTTXWZAVEGJF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c23-15-8-9-17-18(11-15)25-20(24-17)12-19(22(28)29)26-21(27)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-9,11,19H,10,12H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m1/s1.
What are the key properties of (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid?
(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid has a molecular weight of 407.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 143212465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).