2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

C7H13NO3S2 — CID 2459

IUPAC2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(S)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyVUAFHZCUKUDDBC-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.19
Rot. Bonds4

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

2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 2459) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID2459
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC Name2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(S)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyVUAFHZCUKUDDBC-UHFFFAOYSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 170448274
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-methyl-N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]-2-sulfanylpropanamide
CID 165173028
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 172607861
2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
CID 21121295
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (CID 2459) is 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is CC(C)(S)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is VUAFHZCUKUDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 223.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 2459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).