[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

C21H25F2NO3 — CID 93164825

IUPAC[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m0/s1
InChIKeyPUKZNQVXFFUGSE-IBGZPJMESA-N
MW377.43 g/mol
LogP3.67
Rot. Bonds10

About [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93164825) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93164825
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m0/s1
InChIKeyPUKZNQVXFFUGSE-IBGZPJMESA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
(2R)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93164801
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
(2R)-1-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
CID 93164869
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
1-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007941
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007720

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93164825) is [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F.
What is the InChIKey of [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is PUKZNQVXFFUGSE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 377.43 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93164825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).