(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid

C11H11N3O2S — CID 91589633

IUPAC(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2c(c1)=NC(=S)N=2)C(=O)O
InChIInChI=1S/C11H11N3O2S/c12-7(10(15)16)3-1-6-2-4-8-9(5-6)14-11(17)13-8/h2,4-5,7H,1,3,12H2,(H,15,16)/t7-/m0/s1
InChIKeyNWIWVWGKAQWEMH-ZETCQYMHSA-N
MW249.30 g/mol
LogP-0.43
Rot. Bonds4

About (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid

(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid (PubChem CID 91589633) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid
PubChem CID91589633
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2c(c1)=NC(=S)N=2)C(=O)O
InChIInChI=1S/C11H11N3O2S/c12-7(10(15)16)3-1-6-2-4-8-9(5-6)14-11(17)13-8/h2,4-5,7H,1,3,12H2,(H,15,16)/t7-/m0/s1
InChIKeyNWIWVWGKAQWEMH-ZETCQYMHSA-N
XLogP-0.43
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
2-amino-4-[4-(4-hydroxyphenoxy)phenyl]butanoic acid
CID 67114059
2-amino-4-pyridazin-4-ylbutanoic acid
CID 69404506
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
CID 163481333
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid (CID 91589633) is (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid is N[C@@H](CCc1ccc2c(c1)=NC(=S)N=2)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid?
The InChIKey is NWIWVWGKAQWEMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-7(10(15)16)3-1-6-2-4-8-9(5-6)14-11(17)13-8/h2,4-5,7H,1,3,12H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid?
(2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid has a molecular weight of 249.30 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-sulfanylidenebenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 91589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).