(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate

C9H14NO5S- — CID 5287670

IUPAC(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate
SMILESCC1(C)S[C@H]([C@@H](CO)C(=O)[O-])N[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1/t4-,5+,6-/m1/s1
InChIKeyNVIIKEPLEZSMNU-NGJCXOISSA-M
MW248.28 g/mol
LogP-1.76
Rot. Bonds4

About (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate

(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate (PubChem CID 5287670) has the molecular formula C9H14NO5S- and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate
PubChem CID5287670
Molecular FormulaC9H14NO5S-
Molecular Weight248.28 g/mol
Exact Mass248.06
IUPAC Name(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate
SMILESCC1(C)S[C@H]([C@@H](CO)C(=O)[O-])N[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1/t4-,5+,6-/m1/s1
InChIKeyNVIIKEPLEZSMNU-NGJCXOISSA-M
XLogP-1.76
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate with MolForge

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Related Compounds

2-(2-Ethoxy-2-oxoethyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 272755
2-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
(1R)-2-(1-Carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 446625
2-(1-Carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 448697
2-(Amino(carboxy)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid
CID 12548074
2-(1-Carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 444664
(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
CID 5287686
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
CID 5288574
Penicillin Impurity 1
CID 21854441
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-1,3-thiazolidine-4-carboxylic acid
CID 70680592
2-(Hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 14466463
(4S)-2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 14466466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate?
The IUPAC name of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate (CID 5287670) is (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate is CC1(C)S[C@H]([C@@H](CO)C(=O)[O-])N[C@H]1C(=O)O.
What is the InChIKey of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate?
The InChIKey is NVIIKEPLEZSMNU-NGJCXOISSA-M. The full InChI is InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1/t4-,5+,6-/m1/s1.
What are the key properties of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate?
(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate has a molecular weight of 248.28 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 5287670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).