2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate

C17H36FN3O3 — CID 170124880

IUPAC2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate
SMILESCOC[C@@H](F)CN(CCCCCN)CC[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C17H36FN3O3/c1-14(2)12-24-17(22)16(20)7-10-21(9-6-4-5-8-19)11-15(18)13-23-3/h14-16H,4-13,19-20H2,1-3H3/t15-,16-/m0/s1
InChIKeyVFVFYADRJRGUIL-HOTGVXAUSA-N
MW349.49 g/mol
LogP1.32
Rot. Bonds15

About 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate

2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate (PubChem CID 170124880) has the molecular formula C17H36FN3O3 and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate
PubChem CID170124880
Molecular FormulaC17H36FN3O3
Molecular Weight349.49 g/mol
Exact Mass349.27
IUPAC Name2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate
SMILESCOC[C@@H](F)CN(CCCCCN)CC[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C17H36FN3O3/c1-14(2)12-24-17(22)16(20)7-10-21(9-6-4-5-8-19)11-15(18)13-23-3/h14-16H,4-13,19-20H2,1-3H3/t15-,16-/m0/s1
InChIKeyVFVFYADRJRGUIL-HOTGVXAUSA-N
XLogP1.32
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate?
The IUPAC name of 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate (CID 170124880) is 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate is COC[C@@H](F)CN(CCCCCN)CC[C@H](N)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate?
The InChIKey is VFVFYADRJRGUIL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H36FN3O3/c1-14(2)12-24-17(22)16(20)7-10-21(9-6-4-5-8-19)11-15(18)13-23-3/h14-16H,4-13,19-20H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate?
2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate has a molecular weight of 349.49 g/mol, XLogP of 1.32, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-amino-4-[5-aminopentyl-[(2S)-2-fluoro-3-methoxypropyl]amino]butanoate is sourced from PubChem (CID 170124880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).