3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

C20H31N3O4 — CID 70090813

IUPAC3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)C1CC1
InChIInChI=1S/C20H31N3O4/c24-18(6-3-14-7-9-21-10-8-14)23-11-1-2-16(13-23)20(27)22-17(12-19(25)26)15-4-5-15/h3,6,14-17,21H,1-2,4-5,7-13H2,(H,22,27)(H,25,26)/b6-3+/t16-,17?/m1/s1
InChIKeyRYDUQVDUANWHES-JDYBYAJRSA-N
MW377.49 g/mol
LogP1.15
Rot. Bonds7

About 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid

3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70090813) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70090813
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)C1CC1
InChIInChI=1S/C20H31N3O4/c24-18(6-3-14-7-9-21-10-8-14)23-11-1-2-16(13-23)20(27)22-17(12-19(25)26)15-4-5-15/h3,6,14-17,21H,1-2,4-5,7-13H2,(H,22,27)(H,25,26)/b6-3+/t16-,17?/m1/s1
InChIKeyRYDUQVDUANWHES-JDYBYAJRSA-N
XLogP1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]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

(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
CID 86758041
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
CID 70094187
5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
CID 70093559
(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70094633
butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 70092628
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 70111531
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
3-N-(2-amino-1-cyclohexylethyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119591920
3-methyl-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]butanoic acid
CID 70093789
(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid
CID 18738212
(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-cyclopropyl-2-phenylethyl]piperidine-3-carboxamide
CID 95632147

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70090813) is 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is RYDUQVDUANWHES-JDYBYAJRSA-N. The full InChI is InChI=1S/C20H31N3O4/c24-18(6-3-14-7-9-21-10-8-14)23-11-1-2-16(13-23)20(27)22-17(12-19(25)26)15-4-5-15/h3,6,14-17,21H,1-2,4-5,7-13H2,(H,22,27)(H,25,26)/b6-3+/t16-,17?/m1/s1.
What are the key properties of 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70090813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).