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

C12H14N4O3 — CID 170637258

IUPACmethyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
SMILESCOC(=O)[C@@H](N)CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4O3/c1-19-12(18)8(13)5-14-11(17)7-2-3-9-10(4-7)16-6-15-9/h2-4,6,8H,5,13H2,1H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyABJIQOAVTGSUKG-QMMMGPOBSA-N
MW262.27 g/mol
LogP-0.21
Rot. Bonds4

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

methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate (PubChem CID 170637258) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
PubChem CID170637258
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
SMILESCOC(=O)[C@@H](N)CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4O3/c1-19-12(18)8(13)5-14-11(17)7-2-3-9-10(4-7)16-6-15-9/h2-4,6,8H,5,13H2,1H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyABJIQOAVTGSUKG-QMMMGPOBSA-N
XLogP-0.21
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3H-benzimidazole-5-carboxamide
CID 111110998
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 111423702
2-(3H-benzimidazole-5-carbonylamino)oxyacetic acid
CID 63913822

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate (CID 170637258) is methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate is COC(=O)[C@@H](N)CNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate?
The InChIKey is ABJIQOAVTGSUKG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-12(18)8(13)5-14-11(17)7-2-3-9-10(4-7)16-6-15-9/h2-4,6,8H,5,13H2,1H3,(H,14,17)(H,15,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate?
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate has a molecular weight of 262.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate is sourced from PubChem (CID 170637258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).