tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate

C29H34N2O9 — CID 58181985

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)CC(=O)OCc3ccccc3)c2)C1=O
InChIInChI=1S/C29H34N2O9/c1-19(32)39-25(28(36)40-29(2,3)4)24-27(35)31(14-15-37-24)22-13-9-12-21(16-22)26(34)30(5)17-23(33)38-18-20-10-7-6-8-11-20/h6-13,16,24-25H,14-15,17-18H2,1-5H3/t24-,25-/m1/s1
InChIKeyFUOLNXSJUMHMRZ-JWQCQUIFSA-N
MW554.60 g/mol
LogP2.51
Rot. Bonds9

About tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate (PubChem CID 58181985) has the molecular formula C29H34N2O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
PubChem CID58181985
Molecular FormulaC29H34N2O9
Molecular Weight554.60 g/mol
Exact Mass554.23
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)CC(=O)OCc3ccccc3)c2)C1=O
InChIInChI=1S/C29H34N2O9/c1-19(32)39-25(28(36)40-29(2,3)4)24-27(35)31(14-15-37-24)22-13-9-12-21(16-22)26(34)30(5)17-23(33)38-18-20-10-7-6-8-11-20/h6-13,16,24-25H,14-15,17-18H2,1-5H3/t24-,25-/m1/s1
InChIKeyFUOLNXSJUMHMRZ-JWQCQUIFSA-N
XLogP2.51
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 58181770
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290515
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67221646
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
[2-[(1-amino-3-oxoisoindol-5-yl)amino]-1-[4-[3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 77249217
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290529
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate
CID 118501201
tert-butyl N-[[2-cyano-5-[[2-hydroxy-2-[4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123809182
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
(2R)-2-acetyloxy-2-[(2R)-4-[3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58290632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate (CID 58181985) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cccc(C(=O)N(C)CC(=O)OCc3ccccc3)c2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate?
The InChIKey is FUOLNXSJUMHMRZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H34N2O9/c1-19(32)39-25(28(36)40-29(2,3)4)24-27(35)31(14-15-37-24)22-13-9-12-21(16-22)26(34)30(5)17-23(33)38-18-20-10-7-6-8-11-20/h6-13,16,24-25H,14-15,17-18H2,1-5H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 554.60 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 58181985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).