2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid

C14H17N3O3 — CID 79265620

IUPAC2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)17(7-12(18)19)13(20)9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyKWWWAMSVVOKKHY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.89
Rot. Bonds3

About 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid

2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid (PubChem CID 79265620) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
PubChem CID79265620
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H17N3O3/c1-14(2,3)17(7-12(18)19)13(20)9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyKWWWAMSVVOKKHY-UHFFFAOYSA-N
XLogP1.89
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
N-methyl-N-[(2-methylcyclopropyl)methyl]-3H-benzimidazole-5-carboxamide
CID 63860629
N,N-bis(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 43397885
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
N-(4-aminocyclohexyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 79114771
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958

Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid?
The IUPAC name of 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid (CID 79265620) is 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid.
What is the SMILES notation for 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid?
The canonical SMILES for 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid?
The InChIKey is KWWWAMSVVOKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)17(7-12(18)19)13(20)9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid?
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid is sourced from PubChem (CID 79265620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).