tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate

C15H21N3O2 — CID 121493872

IUPACtert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate
SMILESCc1nc2ccccc2n1CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-10-17-12-7-5-6-8-13(12)18(10)9-11(16)14(19)20-15(2,3)4/h5-8,11H,9,16H2,1-4H3
InChIKeyQTGHIKSYEQKRIX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate

tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate (PubChem CID 121493872) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate
PubChem CID121493872
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate
SMILESCc1nc2ccccc2n1CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2/c1-10-17-12-7-5-6-8-13(12)18(10)9-11(16)14(19)20-15(2,3)4/h5-8,11H,9,16H2,1-4H3
InChIKeyQTGHIKSYEQKRIX-UHFFFAOYSA-N
XLogP2.01
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
1-(2,2-dimethoxyethyl)-2-methylbenzimidazole
CID 66222131
(2R)-2-amino-3,3-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 103929612
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-methyl-1-(2-methylbenzimidazol-1-yl)propan-2-amine
CID 82144523
(1R)-2-(2-methylbenzimidazol-1-yl)-1-phenylethanol
CID 51517940
1-(2,2-dimethylpropyl)-2-methylbenzimidazole
CID 21060284
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
1-(2-fluorophenyl)-2-(2-methylbenzimidazol-1-yl)ethanamine
CID 18069870
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 65248934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate (CID 121493872) is tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate is Cc1nc2ccccc2n1CC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate?
The InChIKey is QTGHIKSYEQKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-17-12-7-5-6-8-13(12)18(10)9-11(16)14(19)20-15(2,3)4/h5-8,11H,9,16H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate?
tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(2-methylbenzimidazol-1-yl)propanoate is sourced from PubChem (CID 121493872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).