sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron

C16H19N2NaO5S — CID 76957921

IUPACsodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron
SMILESCC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1
InChIKeyUFLWEQBVKFKCSB-GRMSKOJTSA-M
MW374.39 g/mol
LogP-4.86
Rot. Bonds6

About sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron

sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron (PubChem CID 76957921) has the molecular formula C16H19N2NaO5S and a molecular weight of 374.39 g/mol. Its IUPAC name is sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron.

Molecular Properties

Compound Namesodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron
PubChem CID76957921
Molecular FormulaC16H19N2NaO5S
Molecular Weight374.39 g/mol
Exact Mass374.09
IUPAC Namesodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron
SMILESCC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1
InChIKeyUFLWEQBVKFKCSB-GRMSKOJTSA-M
XLogP-4.86
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-4.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron?
The IUPAC name of sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron (CID 76957921) is sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron.
What is the SMILES notation for sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron?
The canonical SMILES for sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron is CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-].[H+].[Na+].
What is the InChIKey of sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron?
The InChIKey is UFLWEQBVKFKCSB-GRMSKOJTSA-M. The full InChI is InChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1.
What are the key properties of sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron?
sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron has a molecular weight of 374.39 g/mol, XLogP of -4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate;hydron is sourced from PubChem (CID 76957921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).