3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

C10H11N3O2S — CID 64695466

IUPAC3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESNCC(Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O2S/c11-5-8(9(14)15)16-10-12-6-3-1-2-4-7(6)13-10/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
InChIKeyPGQPHDXKKXSPQK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.07
Rot. Bonds4

About 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (PubChem CID 64695466) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
PubChem CID64695466
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESNCC(Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C10H11N3O2S/c11-5-8(9(14)15)16-10-12-6-3-1-2-4-7(6)13-10/h1-4,8H,5,11H2,(H,12,13)(H,14,15)
InChIKeyPGQPHDXKKXSPQK-UHFFFAOYSA-N
XLogP1.07
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic 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

2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017219
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501
2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
CID 173429813
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
CID 70410966
2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
CID 63581693

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (CID 64695466) is 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is NCC(Sc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is PGQPHDXKKXSPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c11-5-8(9(14)15)16-10-12-6-3-1-2-4-7(6)13-10/h1-4,8H,5,11H2,(H,12,13)(H,14,15).
What are the key properties of 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 64695466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).