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

C23H26N4O4 — CID 54262459

IUPAC3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N4O4/c24-22(25)16-8-10-18(11-9-16)27-12-4-7-17(23(27)31)13-20(28)26-19(14-21(29)30)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-14H2,(H3,24,25)(H,26,28)(H,29,30)
InChIKeyRELQPMJKDRXEPV-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.44
Rot. Bonds8

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

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 54262459) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID54262459
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H26N4O4/c24-22(25)16-8-10-18(11-9-16)27-12-4-7-17(23(27)31)13-20(28)26-19(14-21(29)30)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-14H2,(H3,24,25)(H,26,28)(H,29,30)
InChIKeyRELQPMJKDRXEPV-UHFFFAOYSA-N
XLogP2.44
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.44
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

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]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-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid (CID 54262459) is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is RELQPMJKDRXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c24-22(25)16-8-10-18(11-9-16)27-12-4-7-17(23(27)31)13-20(28)26-19(14-21(29)30)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-14H2,(H3,24,25)(H,26,28)(H,29,30).
What are the key properties of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 422.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54262459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).