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

C19H24N4O4 — CID 70085526

IUPAC(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)N[C@@H](CC=C)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N4O4/c1-2-4-15(19(26)27)22-16(24)11-13-5-3-10-23(18(13)25)14-8-6-12(7-9-14)17(20)21/h2,6-9,13,15H,1,3-5,10-11H2,(H3,20,21)(H,22,24)(H,26,27)/t13?,15-/m0/s1
InChIKeyZPROSPQJYTZYSV-WUJWULDRSA-N
MW372.43 g/mol
LogP1.25
Rot. Bonds8

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

(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid (PubChem CID 70085526) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
PubChem CID70085526
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)N[C@@H](CC=C)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N4O4/c1-2-4-15(19(26)27)22-16(24)11-13-5-3-10-23(18(13)25)14-8-6-12(7-9-14)17(20)21/h2,6-9,13,15H,1,3-5,10-11H2,(H3,20,21)(H,22,24)(H,26,27)/t13?,15-/m0/s1
InChIKeyZPROSPQJYTZYSV-WUJWULDRSA-N
XLogP1.25
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
CID 70087554
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
(3S)-2-ethyl-3-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-5-trimethylsilylpent-4-ynoic acid
CID 70277015
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid (CID 70085526) is (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)N[C@@H](CC=C)C(=O)O)C2=O)cc1.
What is the InChIKey of (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
The InChIKey is ZPROSPQJYTZYSV-WUJWULDRSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-4-15(19(26)27)22-16(24)11-13-5-3-10-23(18(13)25)14-8-6-12(7-9-14)17(20)21/h2,6-9,13,15H,1,3-5,10-11H2,(H3,20,21)(H,22,24)(H,26,27)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid?
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid is sourced from PubChem (CID 70085526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).