benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate

C29H47N2O11P — CID 168825827

IUPACbenzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)CN(C[C@H]1COCCN1C(=O)OCc1ccccc1)C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H47N2O11P/c1-27(2,3)40-24(32)18-30(25(33)38-21-39-43(35,41-28(4,5)6)42-29(7,8)9)17-23-20-36-16-15-31(23)26(34)37-19-22-13-11-10-12-14-22/h10-14,23H,15-21H2,1-9H3/t23-/m0/s1
InChIKeyYYUGAYITONEQRK-QHCPKHFHSA-N
MW630.67 g/mol
LogP5.52
Rot. Bonds11

About benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate

benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate (PubChem CID 168825827) has the molecular formula C29H47N2O11P and a molecular weight of 630.67 g/mol. Its IUPAC name is benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate
PubChem CID168825827
Molecular FormulaC29H47N2O11P
Molecular Weight630.67 g/mol
Exact Mass630.29
IUPAC Namebenzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)CN(C[C@H]1COCCN1C(=O)OCc1ccccc1)C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H47N2O11P/c1-27(2,3)40-24(32)18-30(25(33)38-21-39-43(35,41-28(4,5)6)42-29(7,8)9)17-23-20-36-16-15-31(23)26(34)37-19-22-13-11-10-12-14-22/h10-14,23H,15-21H2,1-9H3/t23-/m0/s1
InChIKeyYYUGAYITONEQRK-QHCPKHFHSA-N
XLogP5.52
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
CID 131721200
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70102963

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate (CID 168825827) is benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)CN(C[C@H]1COCCN1C(=O)OCc1ccccc1)C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is YYUGAYITONEQRK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H47N2O11P/c1-27(2,3)40-24(32)18-30(25(33)38-21-39-43(35,41-28(4,5)6)42-29(7,8)9)17-23-20-36-16-15-31(23)26(34)37-19-22-13-11-10-12-14-22/h10-14,23H,15-21H2,1-9H3/t23-/m0/s1.
What are the key properties of benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate?
benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 630.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 168825827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).