3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

C9H17NO3S2 — CID 170448274

IUPAC3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESCCSCC(NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-4-15-5-6(7(11)12)10-8(13)9(2,3)14/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyQTMLTKHSJLMWCF-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.02
Rot. Bonds6

About 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid (PubChem CID 170448274) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
PubChem CID170448274
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESCCSCC(NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-4-15-5-6(7(11)12)10-8(13)9(2,3)14/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyQTMLTKHSJLMWCF-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
(2R)-3-(2,2-dimethylpropylsulfanyl)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propanoic acid
CID 146579790
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 167189726
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid (CID 170448274) is 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is CCSCC(NC(=O)C(C)(C)S)C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The InChIKey is QTMLTKHSJLMWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-4-15-5-6(7(11)12)10-8(13)9(2,3)14/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid has a molecular weight of 251.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 170448274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).