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

C14H25N3O6 — CID 54399170

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(N)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
LogP1.95
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 54399170) 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 CID54399170
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
SMILESCC(C)(C)OC(=O)N=C(N)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
XLogP1.95
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
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'}

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetic acid
CID 53902507
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 57088902
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoate
CID 87173908
3-[[Amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
CID 87809677
3-[N,N'-Bis(tert-butoxycarbonyl)guanidino]propionicacid
CID 88461806
4-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]butanoic acid
CID 91614793
3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
CID 137347190

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 54399170) 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 CC(C)(C)OC(=O)N=C(N)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 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 54399170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).