benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate

C23H26N4O6S — CID 70213392

IUPACbenzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC1OC(=O)NC1C(=O)N1CCC[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cscn1
InChIInChI=1S/C23H26N4O6S/c1-14-18(26-22(31)33-14)20(29)27-9-5-8-23(27,19(28)17(24)10-16-12-34-13-25-16)21(30)32-11-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-18H,5,8-11,24H2,1H3,(H,26,31)/t14?,17-,18?,23+/m0/s1
InChIKeyQICIENMMGJGTET-YRLAVFPXSA-N
MW486.55 g/mol
LogP1.18
Rot. Bonds8

About benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate

benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 70213392) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID70213392
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Namebenzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCC1OC(=O)NC1C(=O)N1CCC[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cscn1
InChIInChI=1S/C23H26N4O6S/c1-14-18(26-22(31)33-14)20(29)27-9-5-8-23(27,19(28)17(24)10-16-12-34-13-25-16)21(30)32-11-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-18H,5,8-11,24H2,1H3,(H,26,31)/t14?,17-,18?,23+/m0/s1
InChIKeyQICIENMMGJGTET-YRLAVFPXSA-N
XLogP1.18
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate (CID 70213392) is benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate is CC1OC(=O)NC1C(=O)N1CCC[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cscn1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QICIENMMGJGTET-YRLAVFPXSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-14-18(26-22(31)33-14)20(29)27-9-5-8-23(27,19(28)17(24)10-16-12-34-13-25-16)21(30)32-11-15-6-3-2-4-7-15/h2-4,6-7,12-14,17-18H,5,8-11,24H2,1H3,(H,26,31)/t14?,17-,18?,23+/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate?
benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-1-(5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 70213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).