2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid

C19H27N3O6 — CID 173166074

IUPAC2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
SMILES[H]/N=C(/NC(=O)OCC(C)COC(=O)Cc1ccccc1)N(C)C(CC)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-4-15(17(24)25)22(3)18(20)21-19(26)28-12-13(2)11-27-16(23)10-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyTUDYFWQSBSLMJE-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.86
Rot. Bonds9

About 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid

2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid (PubChem CID 173166074) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
PubChem CID173166074
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
SMILES[H]/N=C(/NC(=O)OCC(C)COC(=O)Cc1ccccc1)N(C)C(CC)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-4-15(17(24)25)22(3)18(20)21-19(26)28-12-13(2)11-27-16(23)10-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyTUDYFWQSBSLMJE-UHFFFAOYSA-N
XLogP1.86
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid (CID 173166074) is 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid is [H]/N=C(/NC(=O)OCC(C)COC(=O)Cc1ccccc1)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid?
The InChIKey is TUDYFWQSBSLMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-4-15(17(24)25)22(3)18(20)21-19(26)28-12-13(2)11-27-16(23)10-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,24,25)(H2,20,21,26).
What are the key properties of 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid?
2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid has a molecular weight of 393.44 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid is sourced from PubChem (CID 173166074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).