3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride

C24H32ClF2NO3 — CID 57470586

IUPAC3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
SMILESCC(C)(CCCCc1ccccc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F.Cl
InChIInChI=1S/C24H31F2NO3.ClH/c1-24(2,13-7-6-10-17-8-4-3-5-9-17)27-16-21(28)19-14-18(11-12-22(29)30)15-20(25)23(19)26;/h3-5,8-9,14-15,21,27-28H,6-7,10-13,16H2,1-2H3,(H,29,30);1H/t21-;/m1./s1
InChIKeyOCJWRMSQPGOUQM-ZMBIFBSDSA-N
MW455.97 g/mol
LogP5.22
Rot. Bonds12

About 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride (PubChem CID 57470586) has the molecular formula C24H32ClF2NO3 and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
PubChem CID57470586
Molecular FormulaC24H32ClF2NO3
Molecular Weight455.97 g/mol
Exact Mass455.20
IUPAC Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
SMILESCC(C)(CCCCc1ccccc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F.Cl
InChIInChI=1S/C24H31F2NO3.ClH/c1-24(2,13-7-6-10-17-8-4-3-5-9-17)27-16-21(28)19-14-18(11-12-22(29)30)15-20(25)23(19)26;/h3-5,8-9,14-15,21,27-28H,6-7,10-13,16H2,1-2H3,(H,29,30);1H/t21-;/m1./s1
InChIKeyOCJWRMSQPGOUQM-ZMBIFBSDSA-N
XLogP5.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride (CID 57470586) is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride is CC(C)(CCCCc1ccccc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F.Cl.
What is the InChIKey of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride?
The InChIKey is OCJWRMSQPGOUQM-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H31F2NO3.ClH/c1-24(2,13-7-6-10-17-8-4-3-5-9-17)27-16-21(28)19-14-18(11-12-22(29)30)15-20(25)23(19)26;/h3-5,8-9,14-15,21,27-28H,6-7,10-13,16H2,1-2H3,(H,29,30);1H/t21-;/m1./s1.
What are the key properties of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride?
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 455.97 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 57470586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).