3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C20H22N4O4 — CID 10407528

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22N4O4/c21-20(22)14-6-8-15(9-7-14)23-17(25)10-11-18(26)24-16(12-19(27)28)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyUXEYSFIKRMTLNN-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.02
Rot. Bonds9

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10407528) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID10407528
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H22N4O4/c21-20(22)14-6-8-15(9-7-14)23-17(25)10-11-18(26)24-16(12-19(27)28)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyUXEYSFIKRMTLNN-UHFFFAOYSA-N
XLogP2.02
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.02
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 10407528) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UXEYSFIKRMTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c21-20(22)14-6-8-15(9-7-14)23-17(25)10-11-18(26)24-16(12-19(27)28)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,21,22)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10407528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).