3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid

C14H25N3O6 — CID 137347190

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)16-10(15)17(8-7-9(18)19)12(21)23-14(4,5)6/h7-8H2,1-6H3,(H,18,19)(H2,15,16,20)
InChIKeyVMEKRUCSVAWYCI-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.16
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid (PubChem CID 137347190) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
PubChem CID137347190
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)16-10(15)17(8-7-9(18)19)12(21)23-14(4,5)6/h7-8H2,1-6H3,(H,18,19)(H2,15,16,20)
InChIKeyVMEKRUCSVAWYCI-UHFFFAOYSA-N
XLogP2.16
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.16
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 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid (CID 137347190) is 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid?
The InChIKey is VMEKRUCSVAWYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)16-10(15)17(8-7-9(18)19)12(21)23-14(4,5)6/h7-8H2,1-6H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid is sourced from PubChem (CID 137347190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).