2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid

C13H16N4O3 — CID 98034048

IUPAC2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
SMILESCC(C)c1nc2ccc(NC(=O)NCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-7(2)12-16-9-4-3-8(5-10(9)17-12)15-13(20)14-6-11(18)19/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyWWHYFALFNXLHCU-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.89
Rot. Bonds4

About 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid

2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid (PubChem CID 98034048) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
PubChem CID98034048
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
SMILESCC(C)c1nc2ccc(NC(=O)NCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H16N4O3/c1-7(2)12-16-9-4-3-8(5-10(9)17-12)15-13(20)14-6-11(18)19/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyWWHYFALFNXLHCU-UHFFFAOYSA-N
XLogP1.89
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
CID 82498520
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(2-propan-2-yl-3H-benzimidazol-5-yl)urea
CID 72921115
2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
N-(2-propan-2-yl-3H-benzimidazol-5-yl)pyrazine-2-carboxamide
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(2R)-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylpentanamide
CID 110205676
N-(4-acetamidophenyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765669
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
3-(1,3-dioxoisoindol-2-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 110204352
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 71706475
N-(1H-indazol-6-yl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765672
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea
CID 166313121
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid?
The IUPAC name of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid (CID 98034048) is 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid is CC(C)c1nc2ccc(NC(=O)NCC(=O)O)cc2[nH]1.
What is the InChIKey of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid?
The InChIKey is WWHYFALFNXLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7(2)12-16-9-4-3-8(5-10(9)17-12)15-13(20)14-6-11(18)19/h3-5,7H,6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid?
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid has a molecular weight of 276.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid is sourced from PubChem (CID 98034048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).