(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C13H16N2O5S — CID 53248659

IUPAC(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)c1O
InChIInChI=1S/C13H16N2O5S/c1-20-9-4-2-3-7(11(9)17)12-15(10(16)5-14)8(6-21-12)13(18)19/h2-4,8,12,17H,5-6,14H2,1H3,(H,18,19)/t8-,12?/m0/s1
InChIKeyDHJOUYDHHMTCRY-KBPLZSHQSA-N
MW312.35 g/mol
LogP0.39
Rot. Bonds4

About (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53248659) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53248659
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)c1O
InChIInChI=1S/C13H16N2O5S/c1-20-9-4-2-3-7(11(9)17)12-15(10(16)5-14)8(6-21-12)13(18)19/h2-4,8,12,17H,5-6,14H2,1H3,(H,18,19)/t8-,12?/m0/s1
InChIKeyDHJOUYDHHMTCRY-KBPLZSHQSA-N
XLogP0.39
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-(2-aminoacetyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53248660
2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 327596
2-(3-Ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787980
3-Acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5309548
(4R)-3-(2-chloroacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54581205
(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 54586085
2-(4-Hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787098
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]sulfanylpropanamide;2,2,2-trifluoroacetic acid
CID 145985594
(2R)-2-amino-3-hexadecylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 145985795
Ethyl 2-[2-(2-hydroxy-3-methoxy-phenyl)-5-methyl-4-oxo-thiazolidin-3-yl]-3-methyl-butanoate
CID 508435
(4R)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915755
(2R,4R)-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 1120700

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 53248659) is (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)c1O.
What is the InChIKey of (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DHJOUYDHHMTCRY-KBPLZSHQSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-9-4-2-3-7(11(9)17)12-15(10(16)5-14)8(6-21-12)13(18)19/h2-4,8,12,17H,5-6,14H2,1H3,(H,18,19)/t8-,12?/m0/s1.
What are the key properties of (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-aminoacetyl)-2-(2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53248659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).