[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C20H27NO5 — CID 93163907

IUPAC[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1ccco1
InChIInChI=1S/C20H27NO5/c1-3-5-20(23)26-15-17(22)13-21(14-19-6-4-11-25-19)12-16-7-9-18(24-2)10-8-16/h4,6-11,17,22H,3,5,12-15H2,1-2H3/t17-/m0/s1
InChIKeyKUJMWDBPYSLJBS-KRWDZBQOSA-N
MW361.44 g/mol
LogP2.99
Rot. Bonds11

About [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93163907) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93163907
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1ccco1
InChIInChI=1S/C20H27NO5/c1-3-5-20(23)26-15-17(22)13-21(14-19-6-4-11-25-19)12-16-7-9-18(24-2)10-8-16/h4,6-11,17,22H,3,5,12-15H2,1-2H3/t17-/m0/s1
InChIKeyKUJMWDBPYSLJBS-KRWDZBQOSA-N
XLogP2.99
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3-[furan-2-ylmethyl(thiophen-3-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93162504
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939
[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163364
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
(2R)-1-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164009
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 46015539
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160878

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93163907) is [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1ccco1.
What is the InChIKey of [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is KUJMWDBPYSLJBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-3-5-20(23)26-15-17(22)13-21(14-19-6-4-11-25-19)12-16-7-9-18(24-2)10-8-16/h4,6-11,17,22H,3,5,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 361.44 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93163907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).