3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid

C19H24N4O4 — CID 139824387

IUPAC3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid
SMILESCCC(=CC(=O)O)NC(=O)C[C@@H]1CCCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C19H24N4O4/c1-2-15(11-18(25)26)22-17(24)10-14-4-3-9-23(19(14)27)16-7-5-13(6-8-16)12-21-20/h5-8,11-12,14H,2-4,9-10,20H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyZNQDHISTEXBRBP-AWEZNQCLSA-N
MW372.43 g/mol
LogP1.61
Rot. Bonds7

About 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid

3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid (PubChem CID 139824387) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid
PubChem CID139824387
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid
SMILESCCC(=CC(=O)O)NC(=O)C[C@@H]1CCCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C19H24N4O4/c1-2-15(11-18(25)26)22-17(24)10-14-4-3-9-23(19(14)27)16-7-5-13(6-8-16)12-21-20/h5-8,11-12,14H,2-4,9-10,20H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyZNQDHISTEXBRBP-AWEZNQCLSA-N
XLogP1.61
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic 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

2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
CID 70087554
(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid
CID 70277015
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 70083296
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 70083317
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
2-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide
CID 119787596
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
2-(cyclopropylmethylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide;hydrochloride
CID 119787603
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid?
The IUPAC name of 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid (CID 139824387) is 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid.
What is the SMILES notation for 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid?
The canonical SMILES for 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid is CCC(=CC(=O)O)NC(=O)C[C@@H]1CCCN(c2ccc(C=NN)cc2)C1=O.
What is the InChIKey of 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid?
The InChIKey is ZNQDHISTEXBRBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-15(11-18(25)26)22-17(24)10-14-4-3-9-23(19(14)27)16-7-5-13(6-8-16)12-21-20/h5-8,11-12,14H,2-4,9-10,20H2,1H3,(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid?
3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-2-enoic acid is sourced from PubChem (CID 139824387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).