2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C23H33N3O4 — CID 70110829

IUPAC2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1
InChIInChI=1S/C23H33N3O4/c27-21(9-8-17-10-12-24-13-11-17)26-14-4-7-19(16-26)22(28)25-15-20(23(29)30)18-5-2-1-3-6-18/h1-3,5-6,17,19-20,24H,4,7-16H2,(H,25,28)(H,29,30)/t19-,20?/m1/s1
InChIKeyFTRSWHNGRLBZOJ-FIWHBWSRSA-N
MW415.53 g/mol
LogP1.99
Rot. Bonds8

About 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70110829) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70110829
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1
InChIInChI=1S/C23H33N3O4/c27-21(9-8-17-10-12-24-13-11-17)26-14-4-7-19(16-26)22(28)25-15-20(23(29)30)18-5-2-1-3-6-18/h1-3,5-6,17,19-20,24H,4,7-16H2,(H,25,28)(H,29,30)/t19-,20?/m1/s1
InChIKeyFTRSWHNGRLBZOJ-FIWHBWSRSA-N
XLogP1.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
CID 22466251
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
(3R)-N-[(3-benzyl-4-hydroxy-2-oxo-1H-imidazol-5-yl)methyl]-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxamide
CID 54052872
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 70110829) is 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is FTRSWHNGRLBZOJ-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H33N3O4/c27-21(9-8-17-10-12-24-13-11-17)26-14-4-7-19(16-26)22(28)25-15-20(23(29)30)18-5-2-1-3-6-18/h1-3,5-6,17,19-20,24H,4,7-16H2,(H,25,28)(H,29,30)/t19-,20?/m1/s1.
What are the key properties of 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 415.53 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70110829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).