2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid

C8H13N3O2S — CID 61492079

IUPAC2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
SMILESNC(CSCCn1cccn1)C(=O)O
InChIInChI=1S/C8H13N3O2S/c9-7(8(12)13)6-14-5-4-11-3-1-2-10-11/h1-3,7H,4-6,9H2,(H,12,13)
InChIKeyAVTDPGDUVSCTOP-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.03
Rot. Bonds6

About 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid

2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid (PubChem CID 61492079) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
PubChem CID61492079
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
SMILESNC(CSCCn1cccn1)C(=O)O
InChIInChI=1S/C8H13N3O2S/c9-7(8(12)13)6-14-5-4-11-3-1-2-10-11/h1-3,7H,4-6,9H2,(H,12,13)
InChIKeyAVTDPGDUVSCTOP-UHFFFAOYSA-N
XLogP0.03
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 105353502
(2R)-2-amino-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897240
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 66138738
2-(pyrazol-1-ylmethylsulfanyl)acetic acid
CID 107421560
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
CID 82891712
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
2-[methyl(3-pyrazol-1-ylpropyl)amino]butanoic acid
CID 122566091

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid (CID 61492079) is 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid is NC(CSCCn1cccn1)C(=O)O.
What is the InChIKey of 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid?
The InChIKey is AVTDPGDUVSCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c9-7(8(12)13)6-14-5-4-11-3-1-2-10-11/h1-3,7H,4-6,9H2,(H,12,13).
What are the key properties of 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid?
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid has a molecular weight of 215.28 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid is sourced from PubChem (CID 61492079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).