(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid

C14H16N2O4S — CID 40533709

IUPAC(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCCOC(=O)n1c(S[C@H](CC)C(=O)O)nc2ccccc21
InChIInChI=1S/C14H16N2O4S/c1-3-11(12(17)18)21-13-15-9-7-5-6-8-10(9)16(13)14(19)20-4-2/h5-8,11H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyFSPDLGLUUARWQJ-LLVKDONJSA-N
MW308.36 g/mol
LogP3.00
Rot. Bonds5

About (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid

(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 40533709) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
PubChem CID40533709
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
SMILESCCOC(=O)n1c(S[C@H](CC)C(=O)O)nc2ccccc21
InChIInChI=1S/C14H16N2O4S/c1-3-11(12(17)18)21-13-15-9-7-5-6-8-10(9)16(13)14(19)20-4-2/h5-8,11H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyFSPDLGLUUARWQJ-LLVKDONJSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
ethyl 2-[1-(2-fluorophenyl)benzimidazol-2-yl]sulfanylbutanoate
CID 175113951
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
CID 7454509
(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 40964410
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-methylsulfanylbenzimidazole-1-carboxamide
CID 67564137
ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756456
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid (CID 40533709) is (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid is CCOC(=O)n1c(S[C@H](CC)C(=O)O)nc2ccccc21.
What is the InChIKey of (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is FSPDLGLUUARWQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-11(12(17)18)21-13-15-9-7-5-6-8-10(9)16(13)14(19)20-4-2/h5-8,11H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid?
(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 40533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).