2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid

C19H26N4O4 — CID 70278762

IUPAC2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCC(CC)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H26N4O4/c1-2-12(19(26)27)11-22-16(24)10-14-4-3-9-23(18(14)25)15-7-5-13(6-8-15)17(20)21/h5-8,12,14H,2-4,9-11H2,1H3,(H3,20,21)(H,22,24)(H,26,27)
InChIKeyXFFJNGKTGVTMFC-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.33
Rot. Bonds8

About 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid

2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid (PubChem CID 70278762) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
PubChem CID70278762
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCC(CC)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H26N4O4/c1-2-12(19(26)27)11-22-16(24)10-14-4-3-9-23(18(14)25)15-7-5-13(6-8-15)17(20)21/h5-8,12,14H,2-4,9-11H2,1H3,(H3,20,21)(H,22,24)(H,26,27)
InChIKeyXFFJNGKTGVTMFC-UHFFFAOYSA-N
XLogP1.33
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.33
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'}

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Related Compounds

ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
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
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
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
2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
CID 70087554
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
CID 151362663
acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
CID 23215189

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid (CID 70278762) is 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCC(CC)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid?
The InChIKey is XFFJNGKTGVTMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-2-12(19(26)27)11-22-16(24)10-14-4-3-9-23(18(14)25)15-7-5-13(6-8-15)17(20)21/h5-8,12,14H,2-4,9-11H2,1H3,(H3,20,21)(H,22,24)(H,26,27).
What are the key properties of 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid?
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid has a molecular weight of 374.44 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 70278762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).