2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid

C18H23N3O3S — CID 73040791

IUPAC2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
SMILESCC(C)C(CS)C(=O)NC(Cc1ccc(-n2cccn2)cc1)C(=O)O
InChIInChI=1S/C18H23N3O3S/c1-12(2)15(11-25)17(22)20-16(18(23)24)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZZAHGXRAZDVLJU-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.19
Rot. Bonds8

About 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid

2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid (PubChem CID 73040791) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
PubChem CID73040791
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
SMILESCC(C)C(CS)C(=O)NC(Cc1ccc(-n2cccn2)cc1)C(=O)O
InChIInChI=1S/C18H23N3O3S/c1-12(2)15(11-25)17(22)20-16(18(23)24)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZZAHGXRAZDVLJU-UHFFFAOYSA-N
XLogP2.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid (CID 73040791) is 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid is CC(C)C(CS)C(=O)NC(Cc1ccc(-n2cccn2)cc1)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The InChIKey is ZZAHGXRAZDVLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)15(11-25)17(22)20-16(18(23)24)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid?
2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid has a molecular weight of 361.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 73040791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).