(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid

C13H15N3O4S — CID 103862437

IUPAC(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
SMILESCc1nc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cn1C
InChIInChI=1S/C13H15N3O4S/c1-9-14-11(8-16(9)2)21(19,20)15-12(13(17)18)10-6-4-3-5-7-10/h3-8,12,15H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyROTJQAYRGOHGGT-LBPRGKRZSA-N
MW309.35 g/mol
LogP0.83
Rot. Bonds5

About (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid

(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid (PubChem CID 103862437) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
PubChem CID103862437
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
SMILESCc1nc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cn1C
InChIInChI=1S/C13H15N3O4S/c1-9-14-11(8-16(9)2)21(19,20)15-12(13(17)18)10-6-4-3-5-7-10/h3-8,12,15H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyROTJQAYRGOHGGT-LBPRGKRZSA-N
XLogP0.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid (CID 103862437) is (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid is Cc1nc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cn1C.
What is the InChIKey of (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The InChIKey is ROTJQAYRGOHGGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-14-11(8-16(9)2)21(19,20)15-12(13(17)18)10-6-4-3-5-7-10/h3-8,12,15H,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid?
(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid has a molecular weight of 309.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 103862437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).