(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione

C12H20N2O6S — CID 87404636

IUPAC(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)N[C@@H](CS)C(=O)O.O=C1CC(O)C(=O)N1
InChIInChI=1S/C8H15NO3S.C4H5NO3/c1-8(2,3)7(12)9-5(4-13)6(10)11;6-2-1-3(7)5-4(2)8/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11);2,6H,1H2,(H,5,7,8)/t5-;/m0./s1
InChIKeyPHGISNFXTBSOJV-JEDNCBNOSA-N
MW320.37 g/mol
LogP-1.07
Rot. Bonds3

About (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione

(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione (PubChem CID 87404636) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione
PubChem CID87404636
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)N[C@@H](CS)C(=O)O.O=C1CC(O)C(=O)N1
InChIInChI=1S/C8H15NO3S.C4H5NO3/c1-8(2,3)7(12)9-5(4-13)6(10)11;6-2-1-3(7)5-4(2)8/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11);2,6H,1H2,(H,5,7,8)/t5-;/m0./s1
InChIKeyPHGISNFXTBSOJV-JEDNCBNOSA-N
XLogP-1.07
TPSA132.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 77293508
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
carbamic acid;3-hydroxypyrrolidine-2,5-dione
CID 67532749
CID 66653042
CID 66653042
ethane-1,2-diol;3-hydroxypyrrolidine-2,5-dione
CID 118323110
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
azane;3-hydroxypyrrolidine-2,5-dione;2-methylprop-2-enoic acid
CID 172855490
3-(2-carboxyethoxy)propanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 162174000
2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
CID 21121295
2-(2,2-dimethylpropanoylamino)-3-(1-methylcyclopentyl)propanoic acid
CID 174649408
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione?
The IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione (CID 87404636) is (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione is CC(C)(C)C(=O)N[C@@H](CS)C(=O)O.O=C1CC(O)C(=O)N1.
What is the InChIKey of (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione?
The InChIKey is PHGISNFXTBSOJV-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H15NO3S.C4H5NO3/c1-8(2,3)7(12)9-5(4-13)6(10)11;6-2-1-3(7)5-4(2)8/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11);2,6H,1H2,(H,5,7,8)/t5-;/m0./s1.
What are the key properties of (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione?
(2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione has a molecular weight of 320.37 g/mol, XLogP of -1.07, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethylpropanoylamino)-3-sulfanylpropanoic acid;3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 87404636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).