3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid

C23H29NO4 — CID 155987990

IUPAC3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2ccc3ccccc3c2[C@@H]2O[C@H](CCCN)CC[C@H]21
InChIInChI=1S/C23H29NO4/c1-23(13-12-20(25)26)18-10-9-16(6-4-14-24)27-22(18)21-17-7-3-2-5-15(17)8-11-19(21)28-23/h2-3,5,7-8,11,16,18,22H,4,6,9-10,12-14,24H2,1H3,(H,25,26)/t16-,18-,22-,23+/m1/s1
InChIKeyODNRCWYOIXEVRF-ZDZLMVPKSA-N
MW383.49 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid

3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid (PubChem CID 155987990) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid
PubChem CID155987990
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2ccc3ccccc3c2[C@@H]2O[C@H](CCCN)CC[C@H]21
InChIInChI=1S/C23H29NO4/c1-23(13-12-20(25)26)18-10-9-16(6-4-14-24)27-22(18)21-17-7-3-2-5-15(17)8-11-19(21)28-23/h2-3,5,7-8,11,16,18,22H,4,6,9-10,12-14,24H2,1H3,(H,25,26)/t16-,18-,22-,23+/m1/s1
InChIKeyODNRCWYOIXEVRF-ZDZLMVPKSA-N
XLogP4.43
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid?
The IUPAC name of 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid (CID 155987990) is 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid?
The canonical SMILES for 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid is C[C@@]1(CCC(=O)O)Oc2ccc3ccccc3c2[C@@H]2O[C@H](CCCN)CC[C@H]21.
What is the InChIKey of 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid?
The InChIKey is ODNRCWYOIXEVRF-ZDZLMVPKSA-N. The full InChI is InChI=1S/C23H29NO4/c1-23(13-12-20(25)26)18-10-9-16(6-4-14-24)27-22(18)21-17-7-3-2-5-15(17)8-11-19(21)28-23/h2-3,5,7-8,11,16,18,22H,4,6,9-10,12-14,24H2,1H3,(H,25,26)/t16-,18-,22-,23+/m1/s1.
What are the key properties of 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid?
3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,7R,8S)-4-(3-aminopropyl)-8-methyl-3,9-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-yl]propanoic acid is sourced from PubChem (CID 155987990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).