(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide

C16H22N4O4S — CID 101424329

IUPAC(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)N1C(=O)CN
InChIInChI=1S/C16H22N4O4S/c1-16(2)19(14(21)9-17)13(10-25-16)15(22)18-8-7-11-3-5-12(6-4-11)20(23)24/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyKJPQLZIJQCREOT-ZDUSSCGKSA-N
MW366.44 g/mol
LogP0.89
Rot. Bonds6

About (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 101424329) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID101424329
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)N1C(=O)CN
InChIInChI=1S/C16H22N4O4S/c1-16(2)19(14(21)9-17)13(10-25-16)15(22)18-8-7-11-3-5-12(6-4-11)20(23)24/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyKJPQLZIJQCREOT-ZDUSSCGKSA-N
XLogP0.89
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.89
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'}

Analyze (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
N-[2-(4-chlorophenyl)ethyl]-8-methyl-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919134
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(4-nitrophenyl)ethyl]propanamide
CID 79793079
2-amino-2-methyl-N-[2-(4-nitrophenyl)ethyl]pentanamide;hydrochloride
CID 119745886
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119301696

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 101424329) is (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide is CC1(C)SC[C@@H](C(=O)NCCc2ccc([N+](=O)[O-])cc2)N1C(=O)CN.
What is the InChIKey of (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is KJPQLZIJQCREOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-16(2)19(14(21)9-17)13(10-25-16)15(22)18-8-7-11-3-5-12(6-4-11)20(23)24/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-(2-aminoacetyl)-2,2-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 0.89, 6 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-dimethyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 101424329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).