(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid

C28H30ClN3O3 — CID 129907802

About (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid

(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid (PubChem CID 129907802) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.00 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid
• PubChem CID: 129907802
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.20
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC1=C2C(=CC=C1)N=C(N2C)C3=NC(=C(C(=C3C)C4=CC=C(C=C4)Cl)[C@@H](C(=O)O)OC(C)(C)C)C
• InChI: InChI=1S/C28H30ClN3O3/c1-15-9-8-10-20-24(15)32(7)26(31-20)23-16(2)21(18-11-13-19(29)14-12-18)22(17(3)30-23)25(27(33)34)35-28(4,5)6/h8-14,25H,1-7H3,(H,33,34)/t25-/m0/s1
• InChIKey: YWNZJLYNCIZHAA-VWLOTQADSA-N
• XLogP: 5.90
• TPSA: 77.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: 737

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid?

The IUPAC name of (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid (CID 129907802) is (2S)-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid?

The canonical SMILES for (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid is CC1=C2C(=CC=C1)N=C(N2C)C3=NC(=C(C(=C3C)C4=CC=C(C=C4)Cl)[C@@H](C(=O)O)OC(C)(C)C)C.

What is the InChIKey of (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid?

The InChIKey is YWNZJLYNCIZHAA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-15-9-8-10-20-24(15)32(7)26(31-20)23-16(2)21(18-11-13-19(29)14-12-18)22(17(3)30-23)25(27(33)34)35-28(4,5)6/h8-14,25H,1-7H3,(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid?

(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid has a molecular weight of 492.00 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid is sourced from PubChem (CID 129907802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).