2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid

C13H16N2O3S — CID 70504893

IUPAC2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)C1(C(=O)O)NCCS1
InChIInChI=1S/C13H16N2O3S/c14-10(8-9-4-2-1-3-5-9)11(16)13(12(17)18)15-6-7-19-13/h1-5,10,15H,6-8,14H2,(H,17,18)/t10-,13?/m0/s1
InChIKeyHUFKQRIBEZRHDJ-NKUHCKNESA-N
MW280.35 g/mol
LogP0.24
Rot. Bonds5

About 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid

2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 70504893) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID70504893
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)C1(C(=O)O)NCCS1
InChIInChI=1S/C13H16N2O3S/c14-10(8-9-4-2-1-3-5-9)11(16)13(12(17)18)15-6-7-19-13/h1-5,10,15H,6-8,14H2,(H,17,18)/t10-,13?/m0/s1
InChIKeyHUFKQRIBEZRHDJ-NKUHCKNESA-N
XLogP0.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
CID 70476310
CID 70476310
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid (CID 70504893) is 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)C1(C(=O)O)NCCS1.
What is the InChIKey of 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is HUFKQRIBEZRHDJ-NKUHCKNESA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-10(8-9-4-2-1-3-5-9)11(16)13(12(17)18)15-6-7-19-13/h1-5,10,15H,6-8,14H2,(H,17,18)/t10-,13?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid?
2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-phenylpropanoyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 70504893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).