3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid

C10H17N3O4S — CID 54929904

IUPAC3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-7(2)13(5-4-10(14)15)18(16,17)9-6-11-12-8(9)3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyVNTJYXOWQZVSQM-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.59
Rot. Bonds6

About 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid

3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 54929904) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
PubChem CID54929904
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-7(2)13(5-4-10(14)15)18(16,17)9-6-11-12-8(9)3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyVNTJYXOWQZVSQM-UHFFFAOYSA-N
XLogP0.59
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid (CID 54929904) is 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid is Cc1[nH]ncc1S(=O)(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is VNTJYXOWQZVSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-7(2)13(5-4-10(14)15)18(16,17)9-6-11-12-8(9)3/h6-7H,4-5H2,1-3H3,(H,11,12)(H,14,15).
What are the key properties of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid?
3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 275.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54929904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).