[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate

C18H25NO4S — CID 93163364

IUPAC[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccco1)Cc1ccc(C)s1
InChIInChI=1S/C18H25NO4S/c1-3-5-18(21)23-13-15(20)10-19(11-16-6-4-9-22-16)12-17-8-7-14(2)24-17/h4,6-9,15,20H,3,5,10-13H2,1-2H3/t15-/m0/s1
InChIKeySJFFRSBHTKAOJZ-HNNXBMFYSA-N
MW351.47 g/mol
LogP3.36
Rot. Bonds10

About [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate

[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93163364) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93163364
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccco1)Cc1ccc(C)s1
InChIInChI=1S/C18H25NO4S/c1-3-5-18(21)23-13-15(20)10-19(11-16-6-4-9-22-16)12-17-8-7-14(2)24-17/h4,6-9,15,20H,3,5,10-13H2,1-2H3/t15-/m0/s1
InChIKeySJFFRSBHTKAOJZ-HNNXBMFYSA-N
XLogP3.36
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

[(2R)-3-[furan-2-ylmethyl(thiophen-3-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93162504
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93163380
1-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 86849360
(2S)-1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 93163676
[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 46015539
(2R)-1-(furan-2-ylmethoxy)-3-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628427
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
methyl 5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78899836
1-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pentan-2-ol
CID 24713749
1-[ethyl(furan-2-ylmethyl)amino]butan-2-ol
CID 61423764
[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 46007343

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93163364) is [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1ccco1)Cc1ccc(C)s1.
What is the InChIKey of [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is SJFFRSBHTKAOJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-5-18(21)23-13-15(20)10-19(11-16-6-4-9-22-16)12-17-8-7-14(2)24-17/h4,6-9,15,20H,3,5,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 351.47 g/mol, XLogP of 3.36, 10 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-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93163364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).