3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid

C16H19N3O2 — CID 63921664

IUPAC3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21)
InChIKeyMZGKTZAWMNDBFW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.02
Rot. Bonds6

About 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid

3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid (PubChem CID 63921664) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
PubChem CID63921664
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21)
InChIKeyMZGKTZAWMNDBFW-UHFFFAOYSA-N
XLogP2.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
CID 2911125
(R)-2-((S)-4-(2-(1H-benzo[d]imidazol-1-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid
CID 49864386
(S)-3-((S)-2-isopropyl-4-(2-(2-methyl-1H-benzo[d]imidazol-1-yl)ethylamino)-4-oxobutanamido)-4-oxobutanoic acid
CID 49864399
2-(1H-benzimidazol-1-yl)propanoic acid
CID 3155311
N-cyclopentyl-2-cyclopropyl-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 53383209
(3S)-4-hydroxy-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]butanoate
CID 72200263
2-(1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
CID 18560661
2-Amino-3-[1-(carboxymethyl)benzimidazol-2-yl]propanoic acid
CID 44284769
alpha-Methyl-2-(1-methylethyl)-1H-benzimidazole-1-acetic acid
CID 3149718
2-Benzoimidazol-1-yl-butyric acid
CID 3146117
3-(1H-benzimidazol-1-yl)butanoic acid
CID 6486725
3-Benzoimidazol-1-YL-butyric acid hydrochloride
CID 18593129

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid (CID 63921664) is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid is O=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The InChIKey is MZGKTZAWMNDBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21).
What are the key properties of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid is sourced from PubChem (CID 63921664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).