methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate

C21H24N2O4S — CID 59336391

IUPACmethyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate
SMILESCOC(=O)CCCNSCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-26-20(24)11-6-12-23-28-14-22-21(25)27-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19,23H,6,11-14H2,1H3,(H,22,25)
InChIKeyHGXASBFSJUAUJP-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.67
Rot. Bonds9

About methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate

methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate (PubChem CID 59336391) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate
PubChem CID59336391
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate
SMILESCOC(=O)CCCNSCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-26-20(24)11-6-12-23-28-14-22-21(25)27-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19,23H,6,11-14H2,1H3,(H,22,25)
InChIKeyHGXASBFSJUAUJP-UHFFFAOYSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate with MolForge

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Related Compounds

methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
CID 170461728
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate?
The IUPAC name of methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate (CID 59336391) is methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate.
What is the SMILES notation for methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate?
The canonical SMILES for methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate is COC(=O)CCCNSCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate?
The InChIKey is HGXASBFSJUAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-20(24)11-6-12-23-28-14-22-21(25)27-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,19,23H,6,11-14H2,1H3,(H,22,25).
What are the key properties of methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate?
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate has a molecular weight of 400.50 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methylsulfanylamino]butanoate is sourced from PubChem (CID 59336391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).