2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate

C19H38N4O8 — CID 67534430

IUPAC2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
SMILESCC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.O.O.O
InChIInChI=1S/C19H32N4O5.3H2O/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;;;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);3*1H2
InChIKeyJCORQAPHJGHVGK-UHFFFAOYSA-N
MW450.53 g/mol
LogP-2.76
Rot. Bonds8

About 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate

2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate (PubChem CID 67534430) has the molecular formula C19H38N4O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate.

Molecular Properties

Compound Name2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
PubChem CID67534430
Molecular FormulaC19H38N4O8
Molecular Weight450.53 g/mol
Exact Mass450.27
IUPAC Name2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
SMILESCC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.O.O.O
InChIInChI=1S/C19H32N4O5.3H2O/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;;;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);3*1H2
InChIKeyJCORQAPHJGHVGK-UHFFFAOYSA-N
XLogP-2.76
TPSA222.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate 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

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
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(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
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate?
The IUPAC name of 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate (CID 67534430) is 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate.
What is the SMILES notation for 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate?
The canonical SMILES for 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate is CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.O.O.O.
What is the InChIKey of 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate?
The InChIKey is JCORQAPHJGHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5.3H2O/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;;;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);3*1H2.
What are the key properties of 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate?
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate has a molecular weight of 450.53 g/mol, XLogP of -2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate is sourced from PubChem (CID 67534430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).