(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid

C11H12FN3O3S — CID 71347080

IUPAC(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CS/N=N/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FN3O3S/c1-7(16)13-10(11(17)18)6-19-15-14-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)/b15-14+/t10-/m1/s1
InChIKeyRXADZMXHSMPBLO-KDGRRTAISA-N
MW285.30 g/mol
LogP2.15
Rot. Bonds6

About (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid

(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid (PubChem CID 71347080) has the molecular formula C11H12FN3O3S and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid
PubChem CID71347080
Molecular FormulaC11H12FN3O3S
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CS/N=N/c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H12FN3O3S/c1-7(16)13-10(11(17)18)6-19-15-14-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)/b15-14+/t10-/m1/s1
InChIKeyRXADZMXHSMPBLO-KDGRRTAISA-N
XLogP2.15
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
CID 4686080
(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
CID 9442587
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazenyl]sulfanylpropanoic acid
CID 3555222
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
CID 91012731
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid (CID 71347080) is (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid is CC(=O)N[C@H](CS/N=N/c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid?
The InChIKey is RXADZMXHSMPBLO-KDGRRTAISA-N. The full InChI is InChI=1S/C11H12FN3O3S/c1-7(16)13-10(11(17)18)6-19-15-14-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)/b15-14+/t10-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid?
(2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(4-fluorophenyl)diazenyl]sulfanylpropanoic acid is sourced from PubChem (CID 71347080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).