4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid

C15H19N3O3 — CID 60827417

IUPAC4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H19N3O3/c1-10(2)18(7-3-4-14(19)20)15(21)11-5-6-12-13(8-11)17-9-16-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyQQCIOQUGQFVRBG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.28
Rot. Bonds6

About 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid

4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60827417) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
PubChem CID60827417
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H19N3O3/c1-10(2)18(7-3-4-14(19)20)15(21)11-5-6-12-13(8-11)17-9-16-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyQQCIOQUGQFVRBG-UHFFFAOYSA-N
XLogP2.28
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-N-butyl-3H-benzimidazole-5-carboxamide
CID 60959614
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312

Frequently Asked Questions

What is the IUPAC name of 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid (CID 60827417) is 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is QQCIOQUGQFVRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)18(7-3-4-14(19)20)15(21)11-5-6-12-13(8-11)17-9-16-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid?
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60827417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).