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

C12H13N3O5S — CID 54581206

IUPAC(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESNCC(=O)N1C(c2ccccc2[N+](=O)[O-])SC[C@H]1C(=O)O
InChIInChI=1S/C12H13N3O5S/c13-5-10(16)14-9(12(17)18)6-21-11(14)7-3-1-2-4-8(7)15(19)20/h1-4,9,11H,5-6,13H2,(H,17,18)/t9-,11?/m0/s1
InChIKeyYONYYWUWRZBURM-FTNKSUMCSA-N
MW311.32 g/mol
LogP0.58
Rot. Bonds4

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

(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54581206) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54581206
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESNCC(=O)N1C(c2ccccc2[N+](=O)[O-])SC[C@H]1C(=O)O
InChIInChI=1S/C12H13N3O5S/c13-5-10(16)14-9(12(17)18)6-21-11(14)7-3-1-2-4-8(7)15(19)20/h1-4,9,11H,5-6,13H2,(H,17,18)/t9-,11?/m0/s1
InChIKeyYONYYWUWRZBURM-FTNKSUMCSA-N
XLogP0.58
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 54581206) is (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is NCC(=O)N1C(c2ccccc2[N+](=O)[O-])SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YONYYWUWRZBURM-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H13N3O5S/c13-5-10(16)14-9(12(17)18)6-21-11(14)7-3-1-2-4-8(7)15(19)20/h1-4,9,11H,5-6,13H2,(H,17,18)/t9-,11?/m0/s1.
What are the key properties of (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).