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

C15H20N2O3S — CID 2825766

IUPAC(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyLRWFMQCGNBOTQP-OLZOCXBDSA-N
MW308.40 g/mol
LogP1.24
Rot. Bonds5

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

(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2825766) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID2825766
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyLRWFMQCGNBOTQP-OLZOCXBDSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 2825766) is (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LRWFMQCGNBOTQP-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2825766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).