(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid

C13H15N3O5S — CID 167974478

IUPAC(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid
SMILESCn1nc(-c2ccccc2)cc1S(=O)(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H15N3O5S/c1-16-12(22(20,21)15-11(8-17)13(18)19)7-10(14-16)9-5-3-2-4-6-9/h2-7,11,15,17H,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyPHGYVRHBZXYUKD-NSHDSACASA-N
MW325.35 g/mol
LogP-0.19
Rot. Bonds6

About (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid

(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid (PubChem CID 167974478) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid
PubChem CID167974478
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid
SMILESCn1nc(-c2ccccc2)cc1S(=O)(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H15N3O5S/c1-16-12(22(20,21)15-11(8-17)13(18)19)7-10(14-16)9-5-3-2-4-6-9/h2-7,11,15,17H,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyPHGYVRHBZXYUKD-NSHDSACASA-N
XLogP-0.19
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid (CID 167974478) is (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid is Cn1nc(-c2ccccc2)cc1S(=O)(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid?
The InChIKey is PHGYVRHBZXYUKD-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-16-12(22(20,21)15-11(8-17)13(18)19)7-10(14-16)9-5-3-2-4-6-9/h2-7,11,15,17H,8H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid?
(2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid has a molecular weight of 325.35 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(1-methyl-3-phenylpyrazol-5-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 167974478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).