(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

C62H59F6N3O17S — CID 163557982

IUPAC(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
SMILESCC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)[C@H](COCC(O)C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](COCC(O)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3NO5.C21H20F3NO6.C19H17NO6S/c1-13(27)19(11-30-12-20(28)22(23,24)25)26-21(29)31-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18;22-21(23,24)18(26)11-30-10-17(19(27)28)25-20(29)31-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-12(21)18-11-26-27(23,24)20(18)19(22)25-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,18-20,28H,10-12H2,1H3,(H,26,29);1-8,16-18,26H,9-11H2,(H,25,29)(H,27,28);2-9,17-18H,10-11H2,1H3/t19-,20?;17-,18?;18-/m000/s1
InChIKeyFOSVFQRZSZLZNA-JONWSDIDSA-N
MW1264.21 g/mol
LogP8.81
Rot. Bonds19

About (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

(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 (PubChem CID 163557982) has the molecular formula C62H59F6N3O17S and a molecular weight of 1264.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163557982
Molecular FormulaC62H59F6N3O17S
Molecular Weight1264.21 g/mol
Exact Mass1263.35
IUPAC Name(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
SMILESCC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)[C@H](COCC(O)C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](COCC(O)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3NO5.C21H20F3NO6.C19H17NO6S/c1-13(27)19(11-30-12-20(28)22(23,24)25)26-21(29)31-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18;22-21(23,24)18(26)11-30-10-17(19(27)28)25-20(29)31-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-12(21)18-11-26-27(23,24)20(18)19(22)25-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,18-20,28H,10-12H2,1H3,(H,26,29);1-8,16-18,26H,9-11H2,(H,25,29)(H,27,28);2-9,17-18H,10-11H2,1H3/t19-,20?;17-,18?;18-/m000/s1
InChIKeyFOSVFQRZSZLZNA-JONWSDIDSA-N
XLogP8.81
TPSA279.93 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.21
LogP ≤ 58.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
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
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
CID 162698810
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 162698834
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-2-(oxan-2-yloxy)propoxy]propanoic acid
CID 146471565
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)[C@H](COCC(O)C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](COCC(O)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (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?
The InChIKey is FOSVFQRZSZLZNA-JONWSDIDSA-N. The full InChI is InChI=1S/C22H22F3NO5.C21H20F3NO6.C19H17NO6S/c1-13(27)19(11-30-12-20(28)22(23,24)25)26-21(29)31-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18;22-21(23,24)18(26)11-30-10-17(19(27)28)25-20(29)31-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-12(21)18-11-26-27(23,24)20(18)19(22)25-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,18-20,28H,10-12H2,1H3,(H,26,29);1-8,16-18,26H,9-11H2,(H,25,29)(H,27,28);2-9,17-18H,10-11H2,1H3/t19-,20?;17-,18?;18-/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1264.21 g/mol, XLogP of 8.81, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163557982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).