prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C19H24N2O4S — CID 142194951

IUPACprop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1
InChIInChI=1S/C19H24N2O4S/c1-4-10-25-18(24)20-15(11-14-8-6-5-7-9-14)16(22)17(23)21-12-19(2,3)26-13-21/h1,5-9,15-16,22H,10-13H2,2-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyHOFWJCUVEBYPLV-HOTGVXAUSA-N
MW376.48 g/mol
LogP1.63
Rot. Bonds6

About prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 142194951) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID142194951
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nameprop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1
InChIInChI=1S/C19H24N2O4S/c1-4-10-25-18(24)20-15(11-14-8-6-5-7-9-14)16(22)17(23)21-12-19(2,3)26-13-21/h1,5-9,15-16,22H,10-13H2,2-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyHOFWJCUVEBYPLV-HOTGVXAUSA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043078
prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682408
N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 71219202
benzyl N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 67550665
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682103
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
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
N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide
CID 142194990
tert-butyl N-[4-[4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043096
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
prop-2-enyl N-[(2S,3S)-4-[(4S)-5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10303656

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 142194951) is prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is C#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1.
What is the InChIKey of prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is HOFWJCUVEBYPLV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-10-25-18(24)20-15(11-14-8-6-5-7-9-14)16(22)17(23)21-12-19(2,3)26-13-21/h1,5-9,15-16,22H,10-13H2,2-3H3,(H,20,24)/t15-,16-/m0/s1.
What are the key properties of prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 376.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142194951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).