3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid

C20H24N6O4 — CID 19957604

IUPAC3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)C(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C20H24N6O4/c1-20(2,26-19(30)24-14-7-5-12(6-8-14)17(21)22)18(29)25-15(10-16(27)28)13-4-3-9-23-11-13/h3-9,11,15H,10H2,1-2H3,(H3,21,22)(H,25,29)(H,27,28)(H2,24,26,30)
InChIKeyOHHXFQABXIOEOH-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.60
Rot. Bonds8

About 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 19957604) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID19957604
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)C(=O)NC(CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C20H24N6O4/c1-20(2,26-19(30)24-14-7-5-12(6-8-14)17(21)22)18(29)25-15(10-16(27)28)13-4-3-9-23-11-13/h3-9,11,15H,10H2,1-2H3,(H3,21,22)(H,25,29)(H,27,28)(H2,24,26,30)
InChIKeyOHHXFQABXIOEOH-UHFFFAOYSA-N
XLogP1.60
TPSA170.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 19957604) is 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)C(=O)NC(CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is OHHXFQABXIOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-20(2,26-19(30)24-14-7-5-12(6-8-14)17(21)22)18(29)25-15(10-16(27)28)13-4-3-9-23-11-13/h3-9,11,15H,10H2,1-2H3,(H3,21,22)(H,25,29)(H,27,28)(H2,24,26,30).
What are the key properties of 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 412.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 19957604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).