(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C8H14N2O3S — CID 137350156

IUPAC(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@H](N)C=O)N[C@H]1C(=O)O
InChIInChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
InChIKeySVTWYXMNISTMAS-NGJCXOISSA-N
MW218.28 g/mol
LogP-0.59
Rot. Bonds3

About (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 137350156) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID137350156
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H]([C@H](N)C=O)N[C@H]1C(=O)O
InChIInChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
InChIKeySVTWYXMNISTMAS-NGJCXOISSA-N
XLogP-0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 137350156) is (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H]([C@H](N)C=O)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SVTWYXMNISTMAS-NGJCXOISSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1.
What are the key properties of (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 218.28 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 137350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).