3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid

C23H41N3O2S — CID 58167654

IUPAC3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C23H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-20-21(22(27)28)26-23-24-17-16-18-25-23/h16-18,21H,2-15,19-20H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRNFYUUAZFHNDRM-UHFFFAOYSA-N
MW423.67 g/mol
LogP6.56
Rot. Bonds20

About 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid

3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid (PubChem CID 58167654) has the molecular formula C23H41N3O2S and a molecular weight of 423.67 g/mol. Its IUPAC name is 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
PubChem CID58167654
Molecular FormulaC23H41N3O2S
Molecular Weight423.67 g/mol
Exact Mass423.29
IUPAC Name3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCSCC(Nc1ncccn1)C(=O)O
InChIInChI=1S/C23H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-20-21(22(27)28)26-23-24-17-16-18-25-23/h16-18,21H,2-15,19-20H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRNFYUUAZFHNDRM-UHFFFAOYSA-N
XLogP6.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 56.56
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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?
The IUPAC name of 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid (CID 58167654) is 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid.
What is the SMILES notation for 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?
The canonical SMILES for 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid is CCCCCCCCCCCCCCCCSCC(Nc1ncccn1)C(=O)O.
What is the InChIKey of 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?
The InChIKey is RNFYUUAZFHNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-20-21(22(27)28)26-23-24-17-16-18-25-23/h16-18,21H,2-15,19-20H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid?
3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid has a molecular weight of 423.67 g/mol, XLogP of 6.56, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfanyl-2-(pyrimidin-2-ylamino)propanoic acid is sourced from PubChem (CID 58167654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).