N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C23H33N3O5S — CID 10073102

IUPACN-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSCC1C(=O)NC(C)(C)C
InChIInChI=1S/C23H33N3O5S/c1-14(2)18(27)21(30)24-16(11-15-9-7-6-8-10-15)19(28)22(31)26-13-32-12-17(26)20(29)25-23(3,4)5/h6-10,14,16-17,19,28H,11-13H2,1-5H3,(H,24,30)(H,25,29)/t16-,17?,19-/m0/s1
InChIKeyJHZAKLVECGUDQX-VBIIVCKISA-N
MW463.60 g/mol
LogP1.12
Rot. Bonds8

About N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 10073102) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID10073102
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSCC1C(=O)NC(C)(C)C
InChIInChI=1S/C23H33N3O5S/c1-14(2)18(27)21(30)24-16(11-15-9-7-6-8-10-15)19(28)22(31)26-13-32-12-17(26)20(29)25-23(3,4)5/h6-10,14,16-17,19,28H,11-13H2,1-5H3,(H,24,30)(H,25,29)/t16-,17?,19-/m0/s1
InChIKeyJHZAKLVECGUDQX-VBIIVCKISA-N
XLogP1.12
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
CID 139762726
[3-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 10768832
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 139762681
(4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 101051637
(4S)-N-tert-butyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95206426
(4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 94450495
tert-butyl N-[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10672815
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 139771781
(4S)-3-(2-methylpropanoyl)-N-[(1R)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 809737
(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 139762668
(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
CID 67722455

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 10073102) is N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is CC(C)C(=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSCC1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is JHZAKLVECGUDQX-VBIIVCKISA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-14(2)18(27)21(30)24-16(11-15-9-7-6-8-10-15)19(28)22(31)26-13-32-12-17(26)20(29)25-23(3,4)5/h6-10,14,16-17,19,28H,11-13H2,1-5H3,(H,24,30)(H,25,29)/t16-,17?,19-/m0/s1.
What are the key properties of N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10073102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).