2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid

C13H22N4O5S — CID 119237110

IUPAC2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-7(13(19)20)6-14-12(18)9(3)16-23(21,22)11-8(2)15-17(5)10(11)4/h7,9,16H,6H2,1-5H3,(H,14,18)(H,19,20)
InChIKeyYHSNTLOSDOYLAE-UHFFFAOYSA-N
MW346.41 g/mol
LogP-0.46
Rot. Bonds7

About 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid

2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid (PubChem CID 119237110) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
PubChem CID119237110
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-7(13(19)20)6-14-12(18)9(3)16-23(21,22)11-8(2)15-17(5)10(11)4/h7,9,16H,6H2,1-5H3,(H,14,18)(H,19,20)
InChIKeyYHSNTLOSDOYLAE-UHFFFAOYSA-N
XLogP-0.46
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]acetic acid
CID 119171432
5-[[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]methyl]furan-2-carboxylic acid
CID 119245991
2,2,2-trifluoroacetic acid;3-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]ethyldisulfanyl]propanoic acid
CID 166425017
N,N-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide
CID 47372336
3-[propan-2-yl-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoyl]amino]propanoic acid
CID 119207278
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119606795
N-(2-pyrrolidin-3-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119535173
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
N-[2-(ethylaminomethyl)phenyl]-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide
CID 119439527
3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]pentanamide
CID 78820356
N-(6-amino-3-pyridinyl)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide
CID 119515569
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
CID 43408373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid (CID 119237110) is 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid is Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid?
The InChIKey is YHSNTLOSDOYLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-7(13(19)20)6-14-12(18)9(3)16-23(21,22)11-8(2)15-17(5)10(11)4/h7,9,16H,6H2,1-5H3,(H,14,18)(H,19,20).
What are the key properties of 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid?
2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 119237110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).