(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid

C11H13NO2S2 — CID 10824922

IUPAC(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
SMILESCSC(=S)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2S2/c1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyCDLOYQQDYGARJF-VIFPVBQESA-N
MW255.36 g/mol
LogP1.92
Rot. Bonds4

About (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid

(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid (PubChem CID 10824922) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
PubChem CID10824922
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
SMILESCSC(=S)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2S2/c1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyCDLOYQQDYGARJF-VIFPVBQESA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-(ethylsulfanylcarbothioylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 102239441
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid (CID 10824922) is (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid is CSC(=S)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid?
The InChIKey is CDLOYQQDYGARJF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,15)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid?
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid has a molecular weight of 255.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 10824922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).