2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid

C13H18N4O2 — CID 115241223

IUPAC2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCCC(N)C(=O)O)cc2[nH]1
InChIInChI=1S/C13H18N4O2/c1-8-16-11-3-2-9(6-12(11)17-8)7-15-5-4-10(14)13(18)19/h2-3,6,10,15H,4-5,7,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyWCNBQFRYNLCVCQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.76
Rot. Bonds6

About 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid

2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid (PubChem CID 115241223) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
PubChem CID115241223
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCCC(N)C(=O)O)cc2[nH]1
InChIInChI=1S/C13H18N4O2/c1-8-16-11-3-2-9(6-12(11)17-8)7-15-5-4-10(14)13(18)19/h2-3,6,10,15H,4-5,7,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyWCNBQFRYNLCVCQ-UHFFFAOYSA-N
XLogP0.76
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 96583220
4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
CID 115235708
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
N-methyl-N'-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethane-1,2-diamine
CID 115195888
N-(hydrazinylmethyl)-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115260836
methyl 2-amino-5-(2-methyl-3H-benzimidazol-5-yl)pentanoate
CID 116851631
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
1-(hydroxymethyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182270
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115244142
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
CID 82498520
(2S)-2-methoxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-phenylacetamide
CID 99995565

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid (CID 115241223) is 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid is Cc1nc2ccc(CNCCC(N)C(=O)O)cc2[nH]1.
What is the InChIKey of 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid?
The InChIKey is WCNBQFRYNLCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-16-11-3-2-9(6-12(11)17-8)7-15-5-4-10(14)13(18)19/h2-3,6,10,15H,4-5,7,14H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid?
2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 115241223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).