methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate

C17H23N3O3S — CID 9198193

IUPACmethyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1nc2ccc(C)cc2[nH]1)C(=O)OC
InChIInChI=1S/C17H23N3O3S/c1-5-11(3)15(16(22)23-4)20-14(21)9-24-17-18-12-7-6-10(2)8-13(12)19-17/h6-8,11,15H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyCSBGVNVQGYJAAP-ABAIWWIYSA-N
MW349.46 g/mol
LogP2.67
Rot. Bonds7

About methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate (PubChem CID 9198193) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
PubChem CID9198193
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1nc2ccc(C)cc2[nH]1)C(=O)OC
InChIInChI=1S/C17H23N3O3S/c1-5-11(3)15(16(22)23-4)20-14(21)9-24-17-18-12-7-6-10(2)8-13(12)19-17/h6-8,11,15H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyCSBGVNVQGYJAAP-ABAIWWIYSA-N
XLogP2.67
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2537243
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2522055
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 51139881
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)acetamide
CID 16524013
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate (CID 9198193) is methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)CSc1nc2ccc(C)cc2[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate?
The InChIKey is CSBGVNVQGYJAAP-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-11(3)15(16(22)23-4)20-14(21)9-24-17-18-12-7-6-10(2)8-13(12)19-17/h6-8,11,15H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate has a molecular weight of 349.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 9198193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).