(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C18H27NO4 — CID 93161856

IUPAC(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCC[C@@H](C)N(Cc1ccc(C)o1)C[C@H](O)COCc1ccco1
InChIInChI=1S/C18H27NO4/c1-4-14(2)19(11-17-8-7-15(3)23-17)10-16(20)12-21-13-18-6-5-9-22-18/h5-9,14,16,20H,4,10-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyAFPFLSLMUWCZEJ-ZBFHGGJFSA-N
MW321.42 g/mol
LogP3.36
Rot. Bonds10

About (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93161856) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID93161856
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCC[C@@H](C)N(Cc1ccc(C)o1)C[C@H](O)COCc1ccco1
InChIInChI=1S/C18H27NO4/c1-4-14(2)19(11-17-8-7-15(3)23-17)10-16(20)12-21-13-18-6-5-9-22-18/h5-9,14,16,20H,4,10-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyAFPFLSLMUWCZEJ-ZBFHGGJFSA-N
XLogP3.36
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162358
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730490
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
1-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pentan-2-ol
CID 24713749
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
(2S)-1-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93161795
1-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 24713310
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
1-(dibenzylamino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682210
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93162960
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-propylamino]propan-2-ol
CID 93163051

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93161856) is (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is CC[C@@H](C)N(Cc1ccc(C)o1)C[C@H](O)COCc1ccco1.
What is the InChIKey of (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is AFPFLSLMUWCZEJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-14(2)19(11-17-8-7-15(3)23-17)10-16(20)12-21-13-18-6-5-9-22-18/h5-9,14,16,20H,4,10-13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93161856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).