methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate

C13H16N4O3 — CID 170637256

IUPACmethyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
SMILESCN[C@@H](CNC(=O)c1ccc2nc[nH]c2c1)C(=O)OC
InChIInChI=1S/C13H16N4O3/c1-14-11(13(19)20-2)6-15-12(18)8-3-4-9-10(5-8)17-7-16-9/h3-5,7,11,14H,6H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyODGUWYGLVFUSRS-NSHDSACASA-N
MW276.30 g/mol
LogP0.05
Rot. Bonds5

About methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate

methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate (PubChem CID 170637256) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
PubChem CID170637256
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
SMILESCN[C@@H](CNC(=O)c1ccc2nc[nH]c2c1)C(=O)OC
InChIInChI=1S/C13H16N4O3/c1-14-11(13(19)20-2)6-15-12(18)8-3-4-9-10(5-8)17-7-16-9/h3-5,7,11,14H,6H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyODGUWYGLVFUSRS-NSHDSACASA-N
XLogP0.05
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3H-benzimidazole-5-carboxamide
CID 111110998

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate (CID 170637256) is methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate is CN[C@@H](CNC(=O)c1ccc2nc[nH]c2c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate?
The InChIKey is ODGUWYGLVFUSRS-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O3/c1-14-11(13(19)20-2)6-15-12(18)8-3-4-9-10(5-8)17-7-16-9/h3-5,7,11,14H,6H2,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate?
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate has a molecular weight of 276.30 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate is sourced from PubChem (CID 170637256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).