[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate

C17H24FNO3S — CID 135016786

IUPAC[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate
SMILESC=CCN(CC=C)[C@@H](C[C@H](C)OS(C)(=O)=O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3S/c1-5-10-19(11-6-2)17(12-14(3)22-23(4,20)21)15-8-7-9-16(18)13-15/h5-9,13-14,17H,1-2,10-12H2,3-4H3/t14-,17-/m0/s1
InChIKeyQHJHFLFPGZQSAG-YOEHRIQHSA-N
MW341.45 g/mol
LogP3.30
Rot. Bonds10

About [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate

[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate (PubChem CID 135016786) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate
PubChem CID135016786
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate
SMILESC=CCN(CC=C)[C@@H](C[C@H](C)OS(C)(=O)=O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3S/c1-5-10-19(11-6-2)17(12-14(3)22-23(4,20)21)15-8-7-9-16(18)13-15/h5-9,13-14,17H,1-2,10-12H2,3-4H3/t14-,17-/m0/s1
InChIKeyQHJHFLFPGZQSAG-YOEHRIQHSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate?
The IUPAC name of [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate (CID 135016786) is [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate is C=CCN(CC=C)[C@@H](C[C@H](C)OS(C)(=O)=O)c1cccc(F)c1.
What is the InChIKey of [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate?
The InChIKey is QHJHFLFPGZQSAG-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-5-10-19(11-6-2)17(12-14(3)22-23(4,20)21)15-8-7-9-16(18)13-15/h5-9,13-14,17H,1-2,10-12H2,3-4H3/t14-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate?
[(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate has a molecular weight of 341.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[bis(prop-2-enyl)amino]-4-(3-fluorophenyl)butan-2-yl] methanesulfonate is sourced from PubChem (CID 135016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).