(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid

C14H17N3O3S — CID 119369735

IUPAC(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(SCC(=O)N[C@H](C)C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3S/c1-8(14(19)20)15-12(18)7-21-9(2)13-16-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9?/m1/s1
InChIKeyXJKBLJIYTVUTSP-VEDVMXKPSA-N
MW307.38 g/mol
LogP1.95
Rot. Bonds6

About (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid

(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 119369735) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
PubChem CID119369735
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(SCC(=O)N[C@H](C)C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3S/c1-8(14(19)20)15-12(18)7-21-9(2)13-16-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9?/m1/s1
InChIKeyXJKBLJIYTVUTSP-VEDVMXKPSA-N
XLogP1.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

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2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
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2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
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N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
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2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
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2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid (CID 119369735) is (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid is CC(SCC(=O)N[C@H](C)C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is XJKBLJIYTVUTSP-VEDVMXKPSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(14(19)20)15-12(18)7-21-9(2)13-16-10-5-3-4-6-11(10)17-13/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9?/m1/s1.
What are the key properties of (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid?
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119369735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).