butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H24N2O6 — CID 54230347

IUPACbutoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOC(=O)OC(=O)C(N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-5-6-7-19-12(18)20-10(16)9(14)8-15-11(17)21-13(2,3)4/h9H,5-8,14H2,1-4H3,(H,15,17)
InChIKeyQIUUIYSMLHQWGT-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.32
Rot. Bonds6

About butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54230347) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebutoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54230347
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Namebutoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCOC(=O)OC(=O)C(N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O6/c1-5-6-7-19-12(18)20-10(16)9(14)8-15-11(17)21-13(2,3)4/h9H,5-8,14H2,1-4H3,(H,15,17)
InChIKeyQIUUIYSMLHQWGT-UHFFFAOYSA-N
XLogP1.32
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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

[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137379740
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54230347) is butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCOC(=O)OC(=O)C(N)CNC(=O)OC(C)(C)C.
What is the InChIKey of butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QIUUIYSMLHQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6/c1-5-6-7-19-12(18)20-10(16)9(14)8-15-11(17)21-13(2,3)4/h9H,5-8,14H2,1-4H3,(H,15,17).
What are the key properties of butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 304.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54230347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).