2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

C23H27N3O4 — CID 110165527

IUPAC2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)ncn2C(C)C
InChIInChI=1S/C23H27N3O4/c1-15(2)26-14-24-19-11-17(9-10-20(19)26)23(29)25(13-22(27)28)12-18-7-5-6-8-21(18)30-16(3)4/h5-11,14-16H,12-13H2,1-4H3,(H,27,28)
InChIKeyGKJPOXABTVUAMC-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.13
Rot. Bonds8

About 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 110165527) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
PubChem CID110165527
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)ncn2C(C)C
InChIInChI=1S/C23H27N3O4/c1-15(2)26-14-24-19-11-17(9-10-20(19)26)23(29)25(13-22(27)28)12-18-7-5-6-8-21(18)30-16(3)4/h5-11,14-16H,12-13H2,1-4H3,(H,27,28)
InChIKeyGKJPOXABTVUAMC-UHFFFAOYSA-N
XLogP4.13
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165737
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 110165490
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165448
N-benzyl-N-methyl-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765703
2-[[3-(2-methoxyphenyl)benzoyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 129454644
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
2-(2-methylphenyl)-N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]acetamide
CID 50844785
N-methyl-1-propan-2-yl-N-(2-pyridin-4-ylethyl)benzimidazole-5-carboxamide
CID 110765720
2-(2-methylphenoxy)-N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]acetamide
CID 110785922
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
N,N-diethyl-3-methyl-4-propan-2-yloxybenzamide
CID 110762336

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 110165527) is 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)ncn2C(C)C.
What is the InChIKey of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The InChIKey is GKJPOXABTVUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)26-14-24-19-11-17(9-10-20(19)26)23(29)25(13-22(27)28)12-18-7-5-6-8-21(18)30-16(3)4/h5-11,14-16H,12-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).