4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid

C15H27N3O6 — CID 91614793

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-14(2,3)23-12(21)17-11(16)18(9-7-8-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)
InChIKeyASGALMLKLZPPTG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.34
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid

4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid (PubChem CID 91614793) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid
PubChem CID91614793
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-14(2,3)23-12(21)17-11(16)18(9-7-8-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)
InChIKeyASGALMLKLZPPTG-UHFFFAOYSA-N
XLogP2.34
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid (CID 91614793) is 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid is CC(C)(C)OC(=O)N=C(N)N(CCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid?
The InChIKey is ASGALMLKLZPPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-14(2,3)23-12(21)17-11(16)18(9-7-8-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid is sourced from PubChem (CID 91614793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).