benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

C53H50N2O12S — CID 163741666

IUPACbenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCC(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO5.C25H21NO7S/c1-19(2)32-18-26(27(30)33-16-20-10-4-3-5-11-20)29-28(31)34-17-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;27-24(31-14-17-8-2-1-3-9-17)23-16-33-34(29,30)26(23)25(28)32-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,19,25-26H,16-18H2,1-2H3,(H,29,31);1-13,22-23H,14-16H2/t26-;23-/m00/s1
InChIKeyLIHSYORDSVUHOL-YNQCQYGSSA-N
MW939.05 g/mol
LogP8.69
Rot. Bonds14

About benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (PubChem CID 163741666) has the molecular formula C53H50N2O12S and a molecular weight of 939.05 g/mol. Its IUPAC name is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
PubChem CID163741666
Molecular FormulaC53H50N2O12S
Molecular Weight939.05 g/mol
Exact Mass938.31
IUPAC Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCC(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO5.C25H21NO7S/c1-19(2)32-18-26(27(30)33-16-20-10-4-3-5-11-20)29-28(31)34-17-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;27-24(31-14-17-8-2-1-3-9-17)23-16-33-34(29,30)26(23)25(28)32-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,19,25-26H,16-18H2,1-2H3,(H,29,31);1-13,22-23H,14-16H2/t26-;23-/m00/s1
InChIKeyLIHSYORDSVUHOL-YNQCQYGSSA-N
XLogP8.69
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.05
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 162698834
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoic acid;9H-fluoren-9-ylmethyl (4S)-4-acetyl-2,2-dioxooxathiazolidine-3-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-(3,3,3-trifluoro-2-hydroxypropoxy)butan-2-yl]carbamate
CID 163557982
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
CID 162698810
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (CID 163741666) is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.
What is the SMILES notation for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The canonical SMILES for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is CC(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The InChIKey is LIHSYORDSVUHOL-YNQCQYGSSA-N. The full InChI is InChI=1S/C28H29NO5.C25H21NO7S/c1-19(2)32-18-26(27(30)33-16-20-10-4-3-5-11-20)29-28(31)34-17-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;27-24(31-14-17-8-2-1-3-9-17)23-16-33-34(29,30)26(23)25(28)32-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-15,19,25-26H,16-18H2,1-2H3,(H,29,31);1-13,22-23H,14-16H2/t26-;23-/m00/s1.
What are the key properties of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate has a molecular weight of 939.05 g/mol, XLogP of 8.69, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 163741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).