2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid

C30H44F3N5O10 — CID 70111160

IUPAC2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)O.NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O6.C3H7NO2.C2HF3O2/c26-21(24(32)33)15-27-23(31)20-7-4-12-29(16-20)22(30)9-8-18-10-13-28(14-11-18)25(34)35-17-19-5-2-1-3-6-19;1-2(4)3(5)6;3-2(4,5)1(6)7/h1-3,5-6,18,20-21H,4,7-17,26H2,(H,27,31)(H,32,33);2H,4H2,1H3,(H,5,6);(H,6,7)/t20-,21?;;/m1../s1
InChIKeyROOYTSLOEDFLFK-MNXZOPJNSA-N
MW691.70 g/mol
LogP1.63
Rot. Bonds10

About 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid

2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70111160) has the molecular formula C30H44F3N5O10 and a molecular weight of 691.70 g/mol. Its IUPAC name is 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70111160
Molecular FormulaC30H44F3N5O10
Molecular Weight691.70 g/mol
Exact Mass691.30
IUPAC Name2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)C(=O)O.NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O6.C3H7NO2.C2HF3O2/c26-21(24(32)33)15-27-23(31)20-7-4-12-29(16-20)22(30)9-8-18-10-13-28(14-11-18)25(34)35-17-19-5-2-1-3-6-19;1-2(4)3(5)6;3-2(4,5)1(6)7/h1-3,5-6,18,20-21H,4,7-17,26H2,(H,27,31)(H,32,33);2H,4H2,1H3,(H,5,6);(H,6,7)/t20-,21?;;/m1../s1
InChIKeyROOYTSLOEDFLFK-MNXZOPJNSA-N
XLogP1.63
TPSA242.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70110036
benzyl (3R)-3-[(2-amino-3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
CID 67778403
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276
benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 59038485
tert-butyl 4-[3-[(3R)-3-[[(2R)-2-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70111145
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-[(3-amino-2-hydroxy-3-oxopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 154865844
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid (CID 70111160) is 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid is CC(N)C(=O)O.NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ROOYTSLOEDFLFK-MNXZOPJNSA-N. The full InChI is InChI=1S/C25H36N4O6.C3H7NO2.C2HF3O2/c26-21(24(32)33)15-27-23(31)20-7-4-12-29(16-20)22(30)9-8-18-10-13-28(14-11-18)25(34)35-17-19-5-2-1-3-6-19;1-2(4)3(5)6;3-2(4,5)1(6)7/h1-3,5-6,18,20-21H,4,7-17,26H2,(H,27,31)(H,32,33);2H,4H2,1H3,(H,5,6);(H,6,7)/t20-,21?;;/m1../s1.
What are the key properties of 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid?
2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 691.70 g/mol, XLogP of 1.63, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).