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

C18H29NO4 — CID 93162735

IUPAC[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccccc1C
InChIInChI=1S/C18H29NO4/c1-4-7-18(21)23-14-17(20)13-19(10-11-22-3)12-16-9-6-5-8-15(16)2/h5-6,8-9,17,20H,4,7,10-14H2,1-3H3/t17-/m0/s1
InChIKeyBQGOCEOYOCOTQJ-KRWDZBQOSA-N
MW323.43 g/mol
LogP2.15
Rot. Bonds11

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

[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate (PubChem CID 93162735) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
PubChem CID93162735
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccccc1C
InChIInChI=1S/C18H29NO4/c1-4-7-18(21)23-14-17(20)13-19(10-11-22-3)12-16-9-6-5-8-15(16)2/h5-6,8-9,17,20H,4,7,10-14H2,1-3H3/t17-/m0/s1
InChIKeyBQGOCEOYOCOTQJ-KRWDZBQOSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 46007343
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641
[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
CID 24715498
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
1-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 24713590
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 24717320
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate?
The IUPAC name of [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate (CID 93162735) is [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate is CCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccccc1C.
What is the InChIKey of [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate?
The InChIKey is BQGOCEOYOCOTQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-7-18(21)23-14-17(20)13-19(10-11-22-3)12-16-9-6-5-8-15(16)2/h5-6,8-9,17,20H,4,7,10-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate?
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate has a molecular weight of 323.43 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate is sourced from PubChem (CID 93162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).