(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C24H33N3O6 — CID 10095734

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H33N3O6/c28-22(6-3-16-7-9-25-10-8-16)27-11-1-2-18(14-27)24(31)26-19(13-23(29)30)17-4-5-20-21(12-17)33-15-32-20/h4-5,12,16,18-19,25H,1-3,6-11,13-15H2,(H,26,31)(H,29,30)/t18-,19+/m1/s1
InChIKeyXVIKFFNGSSURCJ-MOPGFXCFSA-N
MW459.54 g/mol
LogP2.07
Rot. Bonds8

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10095734) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10095734
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H33N3O6/c28-22(6-3-16-7-9-25-10-8-16)27-11-1-2-18(14-27)24(31)26-19(13-23(29)30)17-4-5-20-21(12-17)33-15-32-20/h4-5,12,16,18-19,25H,1-3,6-11,13-15H2,(H,26,31)(H,29,30)/t18-,19+/m1/s1
InChIKeyXVIKFFNGSSURCJ-MOPGFXCFSA-N
XLogP2.07
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159594
CID 159594
CID 159595
CID 159595
CID 9914310
CID 9914310
CID 44265870
CID 44265870
CID 1529576
CID 1529576
CID 5310990
CID 5310990
CID 10504475
CID 10504475
CID 10553316
CID 10553316
CID 10578320
CID 10578320
CID 10601795
CID 10601795
CID 10648937
CID 10648937
CID 10719598
CID 10719598

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10095734) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is XVIKFFNGSSURCJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H33N3O6/c28-22(6-3-16-7-9-25-10-8-16)27-11-1-2-18(14-27)24(31)26-19(13-23(29)30)17-4-5-20-21(12-17)33-15-32-20/h4-5,12,16,18-19,25H,1-3,6-11,13-15H2,(H,26,31)(H,29,30)/t18-,19+/m1/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 459.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10095734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).