methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate

C12H15N3O3 — CID 99636827

IUPACmethyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
SMILESCC[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC
InChIInChI=1S/C12H15N3O3/c1-3-8(11(16)18-2)13-7-4-5-9-10(6-7)15-12(17)14-9/h4-6,8,13H,3H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyZCXHXUXGTIKZTG-QMMMGPOBSA-N
MW249.27 g/mol
LogP1.22
Rot. Bonds4

About methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate

methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate (PubChem CID 99636827) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
PubChem CID99636827
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
SMILESCC[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC
InChIInChI=1S/C12H15N3O3/c1-3-8(11(16)18-2)13-7-4-5-9-10(6-7)15-12(17)14-9/h4-6,8,13H,3H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyZCXHXUXGTIKZTG-QMMMGPOBSA-N
XLogP1.22
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanamide
CID 37309732
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
CID 121329545
methyl (2R)-2-anilinobutanoate
CID 51891380
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
methyl 2-[4-(methoxycarbonylamino)anilino]butanoate
CID 115352842
methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 160722497
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
CID 126656234
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
methyl 2-(3-acetamido-4-fluoroanilino)butanoate
CID 110209270
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate?
The IUPAC name of methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate (CID 99636827) is methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate?
The canonical SMILES for methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate is CC[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate?
The InChIKey is ZCXHXUXGTIKZTG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-8(11(16)18-2)13-7-4-5-9-10(6-7)15-12(17)14-9/h4-6,8,13H,3H2,1-2H3,(H2,14,15,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate?
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate has a molecular weight of 249.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate is sourced from PubChem (CID 99636827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).