2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid

C14H21F3N4O2S — CID 170769933

IUPAC2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNNc1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1N
InChIInChI=1S/C14H21F3N4O2S/c15-14(16,17)9(3-5-24-6-4-10(18)13(22)23)8-1-2-12(21-20)11(19)7-8/h1-2,7,9-10,21H,3-6,18-20H2,(H,22,23)
InChIKeyNYKXQCOBKXHBPF-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.13
Rot. Bonds9

About 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid

2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid (PubChem CID 170769933) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid
PubChem CID170769933
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNNc1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1N
InChIInChI=1S/C14H21F3N4O2S/c15-14(16,17)9(3-5-24-6-4-10(18)13(22)23)8-1-2-12(21-20)11(19)7-8/h1-2,7,9-10,21H,3-6,18-20H2,(H,22,23)
InChIKeyNYKXQCOBKXHBPF-UHFFFAOYSA-N
XLogP2.13
TPSA127.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid (CID 170769933) is 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid is NNc1ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc1N.
What is the InChIKey of 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The InChIKey is NYKXQCOBKXHBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c15-14(16,17)9(3-5-24-6-4-10(18)13(22)23)8-1-2-12(21-20)11(19)7-8/h1-2,7,9-10,21H,3-6,18-20H2,(H,22,23).
What are the key properties of 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.13, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(3-amino-4-hydrazinylphenyl)-4,4,4-trifluorobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).