[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate

C19H31NO3 — CID 93162711

IUPAC[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccccc1C)CC(C)C
InChIInChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3/t18-/m0/s1
InChIKeyQWFRPQOCKFZXJF-SFHVURJKSA-N
MW321.46 g/mol
LogP3.16
Rot. Bonds10

About [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate

[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate (PubChem CID 93162711) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
PubChem CID93162711
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccccc1C)CC(C)C
InChIInChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3/t18-/m0/s1
InChIKeyQWFRPQOCKFZXJF-SFHVURJKSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
Ethyl 1-(2-methylbenzyl)-4-piperidinecarboxylate
CID 764682
1-(cyclopropylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335147
N-Benzyl-N-(2-hydroxy-3-methacryloyloxypropyl)glycine
CID 127771
4-Benzyl-2,6-dihydroxy-4-aza-heptylene bis(2,2-dimethyloctanoate)
CID 57370546
3-Butoxy-1-[benzylpyrrolidinyl]propan-2-ol
CID 43842234
1-Benzyl-1-(3-butoxy-2-hydroxypropyl)pyrrolidin-1-ium chloride
CID 45283755
3-[(2,4-Difluorobenzyl)(2-methoxyethyl)amino]-2-hydroxypropyl butyrate
CID 24713208
Benzyl(butan-2-yl)[3-(tert-butoxy)-2-hydroxypropyl]amine
CID 46007018
3-{[(2,4-Dimethylphenyl)methyl][(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007260
3-{Benzyl[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007649
[(4-Fluorophenyl)methyl][2-hydroxy-3-(2-methylpropoxy)propyl][(2-methylphenyl)methyl]amine
CID 46008008

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The IUPAC name of [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate (CID 93162711) is [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1ccccc1C)CC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The InChIKey is QWFRPQOCKFZXJF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate has a molecular weight of 321.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate is sourced from PubChem (CID 93162711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).