(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid

C15H21N3O2 — CID 120511687

IUPAC(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc2c(c1)ncn2C)C(=O)O
InChIInChI=1S/C15H21N3O2/c1-3-4-5-12(15(19)20)16-9-11-6-7-14-13(8-11)17-10-18(14)2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyKZOWSEALAJLUSS-LBPRGKRZSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds7

About (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid

(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid (PubChem CID 120511687) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
PubChem CID120511687
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc2c(c1)ncn2C)C(=O)O
InChIInChI=1S/C15H21N3O2/c1-3-4-5-12(15(19)20)16-9-11-6-7-14-13(8-11)17-10-18(14)2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyKZOWSEALAJLUSS-LBPRGKRZSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid
CID 120511749
N-[(1-methylbenzimidazol-5-yl)methyl]-2-sulfanylacetamide
CID 115167209
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116838287
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
CID 117041964
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid (CID 120511687) is (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid is CCCC[C@H](NCc1ccc2c(c1)ncn2C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid?
The InChIKey is KZOWSEALAJLUSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-4-5-12(15(19)20)16-9-11-6-7-14-13(8-11)17-10-18(14)2/h6-8,10,12,16H,3-5,9H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid?
(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 120511687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).