3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid

C21H22N4O3 — CID 19921131

IUPAC3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
SMILESCn1c(-c2ccc(C3(N)CC3)cc2)nc2cc(C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C21H22N4O3/c1-25-17-7-4-14(20(28)23-11-8-18(26)27)12-16(17)24-19(25)13-2-5-15(6-3-13)21(22)9-10-21/h2-7,12H,8-11,22H2,1H3,(H,23,28)(H,26,27)
InChIKeyPPESDVGUZOSPKR-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.39
Rot. Bonds6

About 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 19921131) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID19921131
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
SMILESCn1c(-c2ccc(C3(N)CC3)cc2)nc2cc(C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C21H22N4O3/c1-25-17-7-4-14(20(28)23-11-8-18(26)27)12-16(17)24-19(25)13-2-5-15(6-3-13)21(22)9-10-21/h2-7,12H,8-11,22H2,1H3,(H,23,28)(H,26,27)
InChIKeyPPESDVGUZOSPKR-UHFFFAOYSA-N
XLogP2.39
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921419
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride
CID 19921247
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845789
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide
CID 67845788
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
N-hydroxy-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole-5-carboxamide
CID 122690142
N-[(1-hydroxycyclobutyl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111445697
N-[(1-hydroxycyclopentyl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111332930

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid (CID 19921131) is 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid is Cn1c(-c2ccc(C3(N)CC3)cc2)nc2cc(C(=O)NCCC(=O)O)ccc21.
What is the InChIKey of 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is PPESDVGUZOSPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-17-7-4-14(20(28)23-11-8-18(26)27)12-16(17)24-19(25)13-2-5-15(6-3-13)21(22)9-10-21/h2-7,12H,8-11,22H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 19921131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).