(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid

C39H52N2O8SSi — CID 135924616

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid
SMILESCC(C)C/C(=N\[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C39H52N2O8SSi/c1-24(2)18-30(35-33(42)19-39(3,4)20-34(35)43)40-32(37(46)48-16-17-51(5,6)7)23-50-22-31(36(44)45)41-38(47)49-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,24,29,31-32,42H,16-23H2,1-7H3,(H,41,47)(H,44,45)/b40-30+/t31-,32+/m0/s1
InChIKeyGJVLZJBGHLOLED-VEJZXUQZSA-N
MW737.00 g/mol
LogP7.65
Rot. Bonds16

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid (PubChem CID 135924616) has the molecular formula C39H52N2O8SSi and a molecular weight of 737.00 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid
PubChem CID135924616
Molecular FormulaC39H52N2O8SSi
Molecular Weight737.00 g/mol
Exact Mass736.32
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid
SMILESCC(C)C/C(=N\[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C39H52N2O8SSi/c1-24(2)18-30(35-33(42)19-39(3,4)20-34(35)43)40-32(37(46)48-16-17-51(5,6)7)23-50-22-31(36(44)45)41-38(47)49-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,24,29,31-32,42H,16-23H2,1-7H3,(H,41,47)(H,44,45)/b40-30+/t31-,32+/m0/s1
InChIKeyGJVLZJBGHLOLED-VEJZXUQZSA-N
XLogP7.65
TPSA151.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid
CID 135443653
9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
CID 135967719
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
CID 135742629
5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 161287845
3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90782436
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 70036644
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid (CID 135924616) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid is CC(C)C/C(=N\[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC[Si](C)(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid?
The InChIKey is GJVLZJBGHLOLED-VEJZXUQZSA-N. The full InChI is InChI=1S/C39H52N2O8SSi/c1-24(2)18-30(35-33(42)19-39(3,4)20-34(35)43)40-32(37(46)48-16-17-51(5,6)7)23-50-22-31(36(44)45)41-38(47)49-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,24,29,31-32,42H,16-23H2,1-7H3,(H,41,47)(H,44,45)/b40-30+/t31-,32+/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid has a molecular weight of 737.00 g/mol, XLogP of 7.65, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-oxo-3-(2-trimethylsilylethoxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 135924616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).