benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate

C17H25N3O3S — CID 44560930

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIInChI=1S/C17H25N3O3S/c18-15(16(21)20-10-11-24-13-20)8-4-5-9-19-17(22)23-12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13,18H2,(H,19,22)/t15-/m0/s1
InChIKeyDWAKHDJEQWYPSW-HNNXBMFYSA-N
MW351.47 g/mol
LogP1.94
Rot. Bonds8

About benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate

benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate (PubChem CID 44560930) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate
PubChem CID44560930
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIInChI=1S/C17H25N3O3S/c18-15(16(21)20-10-11-24-13-20)8-4-5-9-19-17(22)23-12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13,18H2,(H,19,22)/t15-/m0/s1
InChIKeyDWAKHDJEQWYPSW-HNNXBMFYSA-N
XLogP1.94
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate (CID 44560930) is benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate?
The InChIKey is DWAKHDJEQWYPSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c18-15(16(21)20-10-11-24-13-20)8-4-5-9-19-17(22)23-12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13,18H2,(H,19,22)/t15-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate?
benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate has a molecular weight of 351.47 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]carbamate is sourced from PubChem (CID 44560930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).