(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid

C10H13Cl2N3O2 — CID 57295999

IUPAC(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid
SMILESN[C@@H](Cc1nc2c([nH]1)CC(Cl)C(Cl)C2)C(=O)O
InChIInChI=1S/C10H13Cl2N3O2/c11-4-1-7-8(2-5(4)12)15-9(14-7)3-6(13)10(16)17/h4-6H,1-3,13H2,(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1
InChIKeyDZTFBWRKKULGAA-WRVKLSGPSA-N
MW278.14 g/mol
LogP0.68
Rot. Bonds3

About (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid

(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 57295999) has the molecular formula C10H13Cl2N3O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID57295999
Molecular FormulaC10H13Cl2N3O2
Molecular Weight278.14 g/mol
Exact Mass277.04
IUPAC Name(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid
SMILESN[C@@H](Cc1nc2c([nH]1)CC(Cl)C(Cl)C2)C(=O)O
InChIInChI=1S/C10H13Cl2N3O2/c11-4-1-7-8(2-5(4)12)15-9(14-7)3-6(13)10(16)17/h4-6H,1-3,13H2,(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1
InChIKeyDZTFBWRKKULGAA-WRVKLSGPSA-N
XLogP0.68
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid (CID 57295999) is (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid is N[C@@H](Cc1nc2c([nH]1)CC(Cl)C(Cl)C2)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is DZTFBWRKKULGAA-WRVKLSGPSA-N. The full InChI is InChI=1S/C10H13Cl2N3O2/c11-4-1-7-8(2-5(4)12)15-9(14-7)3-6(13)10(16)17/h4-6H,1-3,13H2,(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid?
(2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 278.14 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5,6-dichloro-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 57295999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).