methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate

C31H35NO11S — CID 69403118

IUPACmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate
SMILESCOC(=O)C(CCSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H35NO11S/c1-17(33)40-27-26(43-30(42-19(3)35)28(27)41-18(2)34)16-44-14-13-25(29(36)38-4)32-31(37)39-15-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-28,30H,13-16H2,1-4H3,(H,32,37)/t25?,26-,27-,28-,30?/m1/s1
InChIKeyGBJRQABGRMAOBL-NIHBNWPVSA-N
MW629.68 g/mol
LogP3.34
Rot. Bonds12

About methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate (PubChem CID 69403118) has the molecular formula C31H35NO11S and a molecular weight of 629.68 g/mol. Its IUPAC name is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate
PubChem CID69403118
Molecular FormulaC31H35NO11S
Molecular Weight629.68 g/mol
Exact Mass629.19
IUPAC Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate
SMILESCOC(=O)C(CCSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H35NO11S/c1-17(33)40-27-26(43-30(42-19(3)35)28(27)41-18(2)34)16-44-14-13-25(29(36)38-4)32-31(37)39-15-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-28,30H,13-16H2,1-4H3,(H,32,37)/t25?,26-,27-,28-,30?/m1/s1
InChIKeyGBJRQABGRMAOBL-NIHBNWPVSA-N
XLogP3.34
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
methyl 4-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 69328675
methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59738129
[(2R,3R,4R)-4,5-diacetyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)oxymethyl]oxolan-3-yl] acetate
CID 101019320
methyl (2S)-3-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-iodooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 132510531
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
CID 11671713
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
CID 102416471
3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
CID 172813126

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate?
The IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate (CID 69403118) is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate is COC(=O)C(CCSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate?
The InChIKey is GBJRQABGRMAOBL-NIHBNWPVSA-N. The full InChI is InChI=1S/C31H35NO11S/c1-17(33)40-27-26(43-30(42-19(3)35)28(27)41-18(2)34)16-44-14-13-25(29(36)38-4)32-31(37)39-15-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-28,30H,13-16H2,1-4H3,(H,32,37)/t25?,26-,27-,28-,30?/m1/s1.
What are the key properties of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate?
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate has a molecular weight of 629.68 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 69403118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).