3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C14H18N2O4S — CID 63791116

IUPAC3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H18N2O4S/c1-8-16(12(7-21-8)14(19)20)13(18)11(15)6-9-2-4-10(17)5-3-9/h2-5,8,11-12,17H,6-7,15H2,1H3,(H,19,20)/t8?,11-,12?/m0/s1
InChIKeyCNSILIBSVRMUEC-HBWJCNCUSA-N
MW310.38 g/mol
LogP0.64
Rot. Bonds4

About 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791116) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791116
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H18N2O4S/c1-8-16(12(7-21-8)14(19)20)13(18)11(15)6-9-2-4-10(17)5-3-9/h2-5,8,11-12,17H,6-7,15H2,1H3,(H,19,20)/t8?,11-,12?/m0/s1
InChIKeyCNSILIBSVRMUEC-HBWJCNCUSA-N
XLogP0.64
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791116) is 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CNSILIBSVRMUEC-HBWJCNCUSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-8-16(12(7-21-8)14(19)20)13(18)11(15)6-9-2-4-10(17)5-3-9/h2-5,8,11-12,17H,6-7,15H2,1H3,(H,19,20)/t8?,11-,12?/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).