(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid

C12H15NO3S2 — CID 102239441

IUPAC(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCSC(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-2-18-12(17)13-10(11(15)16)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyMVDNCZBOZNZHSU-JTQLQIEISA-N
MW285.39 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 102239441) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID102239441
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCSC(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO3S2/c1-2-18-12(17)13-10(11(15)16)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyMVDNCZBOZNZHSU-JTQLQIEISA-N
XLogP2.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 102239441) is (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid is CCSC(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MVDNCZBOZNZHSU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-2-18-12(17)13-10(11(15)16)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 102239441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).