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

C20H24N2O4S — CID 129318514

IUPAC(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NCC1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C20H24N2O4S/c1-4-26-14-10-9-12-7-5-6-8-13(12)16(14)18(23)21-11-15-22-17(19(24)25)20(2,3)27-15/h5-10,15,17,22H,4,11H2,1-3H3,(H,21,23)(H,24,25)/t15?,17-/m0/s1
InChIKeyWHHZZRUECRWKAX-LWKPJOBUSA-N
MW388.49 g/mol
LogP2.86
Rot. Bonds6

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

(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 129318514) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID129318514
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc2ccccc2c1C(=O)NCC1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C20H24N2O4S/c1-4-26-14-10-9-12-7-5-6-8-13(12)16(14)18(23)21-11-15-22-17(19(24)25)20(2,3)27-15/h5-10,15,17,22H,4,11H2,1-3H3,(H,21,23)(H,24,25)/t15?,17-/m0/s1
InChIKeyWHHZZRUECRWKAX-LWKPJOBUSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 129318514) is (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CCOc1ccc2ccccc2c1C(=O)NCC1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WHHZZRUECRWKAX-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-26-14-10-9-12-7-5-6-8-13(12)16(14)18(23)21-11-15-22-17(19(24)25)20(2,3)27-15/h5-10,15,17,22H,4,11H2,1-3H3,(H,21,23)(H,24,25)/t15?,17-/m0/s1.
What are the key properties of (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 129318514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).