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

C29H35NO8S — CID 69328675

IUPACmethyl 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
SMILESCOC(=O)C(CCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO8S/c1-29(2)37-24-23(36-27(34-4)25(24)38-29)16-39-14-13-22(26(31)33-3)30-28(32)35-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,27H,13-16H2,1-4H3,(H,30,32)/t22?,23-,24-,25-,27-/m1/s1
InChIKeyLLKSBZSKSHXEIY-YTMKARSQSA-N
MW557.67 g/mol
LogP4.08
Rot. Bonds10

About 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

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 (PubChem CID 69328675) has the molecular formula C29H35NO8S and a molecular weight of 557.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID69328675
Molecular FormulaC29H35NO8S
Molecular Weight557.67 g/mol
Exact Mass557.21
IUPAC Namemethyl 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
SMILESCOC(=O)C(CCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H35NO8S/c1-29(2)37-24-23(36-27(34-4)25(24)38-29)16-39-14-13-22(26(31)33-3)30-28(32)35-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,27H,13-16H2,1-4H3,(H,30,32)/t22?,23-,24-,25-,27-/m1/s1
InChIKeyLLKSBZSKSHXEIY-YTMKARSQSA-N
XLogP4.08
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]methylsulfanyl]butanoate
CID 69403118
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 118606163
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
methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 10673229
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59738129
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate
CID 11814953
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(CCSC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is LLKSBZSKSHXEIY-YTMKARSQSA-N. The full InChI is InChI=1S/C29H35NO8S/c1-29(2)37-24-23(36-27(34-4)25(24)38-29)16-39-14-13-22(26(31)33-3)30-28(32)35-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-25,27H,13-16H2,1-4H3,(H,30,32)/t22?,23-,24-,25-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.67 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69328675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).