5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate

C28H31N3O10S — CID 15117529

IUPAC5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate
SMILESCC(C)(C)OC(=O)CC(CS[C@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1)C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O10S/c1-28(2,3)41-22(33)13-18(24(34)27(36)40-14-17-9-11-19(12-10-17)31(37)38)16-42-26-23(25(35)30-26)29-21(32)15-39-20-7-5-4-6-8-20/h4-12,18,23,26H,13-16H2,1-3H3,(H,29,32)(H,30,35)/t18?,23-,26-/m1/s1
InChIKeyGPSYDDQWJSFLDC-TWGVZLPFSA-N
MW601.63 g/mol
LogP2.31
Rot. Bonds14

About 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate

5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate (PubChem CID 15117529) has the molecular formula C28H31N3O10S and a molecular weight of 601.63 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate
PubChem CID15117529
Molecular FormulaC28H31N3O10S
Molecular Weight601.63 g/mol
Exact Mass601.17
IUPAC Name5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate
SMILESCC(C)(C)OC(=O)CC(CS[C@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1)C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O10S/c1-28(2,3)41-22(33)13-18(24(34)27(36)40-14-17-9-11-19(12-10-17)31(37)38)16-42-26-23(25(35)30-26)29-21(32)15-39-20-7-5-4-6-8-20/h4-12,18,23,26H,13-16H2,1-3H3,(H,29,32)(H,30,35)/t18?,23-,26-/m1/s1
InChIKeyGPSYDDQWJSFLDC-TWGVZLPFSA-N
XLogP2.31
TPSA180.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54501144
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
CID 70598736
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
CID 13071358
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70543068
(4-nitrophenyl)methyl (6S)-4-(2-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54204465
(4-nitrophenyl)methyl (6S,7R)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70451446
(4-nitrophenyl)methyl (6R)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70501390
(4-nitrophenyl)methyl (6S)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798943

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate (CID 15117529) is 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate is CC(C)(C)OC(=O)CC(CS[C@H]1NC(=O)[C@H]1NC(=O)COc1ccccc1)C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate?
The InChIKey is GPSYDDQWJSFLDC-TWGVZLPFSA-N. The full InChI is InChI=1S/C28H31N3O10S/c1-28(2,3)41-22(33)13-18(24(34)27(36)40-14-17-9-11-19(12-10-17)31(37)38)16-42-26-23(25(35)30-26)29-21(32)15-39-20-7-5-4-6-8-20/h4-12,18,23,26H,13-16H2,1-3H3,(H,29,32)(H,30,35)/t18?,23-,26-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate?
5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate has a molecular weight of 601.63 g/mol, XLogP of 2.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] 2-oxo-3-[[(2R,3R)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylmethyl]pentanedioate is sourced from PubChem (CID 15117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).