3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid

C26H33NO5 — CID 155989398

IUPAC3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CCCN)CC[C@H]21
InChIInChI=1S/C26H33NO5/c1-26(14-13-24(28)29)22-11-9-19(8-5-15-27)31-25(22)21-16-20(10-12-23(21)32-26)30-17-18-6-3-2-4-7-18/h2-4,6-7,10,12,16,19,22,25H,5,8-9,11,13-15,17,27H2,1H3,(H,28,29)/t19-,22-,25+,26+/m1/s1
InChIKeyVJNQZUPVSAQRHQ-RHYIPFRBSA-N
MW439.55 g/mol
LogP4.86
Rot. Bonds9

About 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid

3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid (PubChem CID 155989398) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
PubChem CID155989398
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CCCN)CC[C@H]21
InChIInChI=1S/C26H33NO5/c1-26(14-13-24(28)29)22-11-9-19(8-5-15-27)31-25(22)21-16-20(10-12-23(21)32-26)30-17-18-6-3-2-4-7-18/h2-4,6-7,10,12,16,19,22,25H,5,8-9,11,13-15,17,27H2,1H3,(H,28,29)/t19-,22-,25+,26+/m1/s1
InChIKeyVJNQZUPVSAQRHQ-RHYIPFRBSA-N
XLogP4.86
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid?
The IUPAC name of 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid (CID 155989398) is 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid is C[C@@]1(CCC(=O)O)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CCCN)CC[C@H]21.
What is the InChIKey of 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid?
The InChIKey is VJNQZUPVSAQRHQ-RHYIPFRBSA-N. The full InChI is InChI=1S/C26H33NO5/c1-26(14-13-24(28)29)22-11-9-19(8-5-15-27)31-25(22)21-16-20(10-12-23(21)32-26)30-17-18-6-3-2-4-7-18/h2-4,6-7,10,12,16,19,22,25H,5,8-9,11,13-15,17,27H2,1H3,(H,28,29)/t19-,22-,25+,26+/m1/s1.
What are the key properties of 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid?
3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid is sourced from PubChem (CID 155989398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).