(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid

C19H27N3O4 — CID 86758041

IUPAC(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
SMILESC#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C\C2CCNCC2)C1
InChIInChI=1S/C19H27N3O4/c1-2-16(12-18(24)25)21-19(26)15-4-3-11-22(13-15)17(23)6-5-14-7-9-20-10-8-14/h1,5-6,14-16,20H,3-4,7-13H2,(H,21,26)(H,24,25)/b6-5-/t15-,16-/m1/s1
InChIKeyOGIBDOIXGXPEEO-ILNYKDOHSA-N
MW361.44 g/mol
LogP0.37
Rot. Bonds6

About (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid

(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid (PubChem CID 86758041) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
PubChem CID86758041
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
SMILESC#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C\C2CCNCC2)C1
InChIInChI=1S/C19H27N3O4/c1-2-16(12-18(24)25)21-19(26)15-4-3-11-22(13-15)17(23)6-5-14-7-9-20-10-8-14/h1,5-6,14-16,20H,3-4,7-13H2,(H,21,26)(H,24,25)/b6-5-/t15-,16-/m1/s1
InChIKeyOGIBDOIXGXPEEO-ILNYKDOHSA-N
XLogP0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic 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

3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
CID 158623549
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
(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
butyl 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoate
CID 70092628
pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate
CID 139679440
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-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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid (CID 86758041) is (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid is C#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C\C2CCNCC2)C1.
What is the InChIKey of (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid?
The InChIKey is OGIBDOIXGXPEEO-ILNYKDOHSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-16(12-18(24)25)21-19(26)15-4-3-11-22(13-15)17(23)6-5-14-7-9-20-10-8-14/h1,5-6,14-16,20H,3-4,7-13H2,(H,21,26)(H,24,25)/b6-5-/t15-,16-/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid?
(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid has a molecular weight of 361.44 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 86758041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).