3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C12H21N3O4 — CID 155021024

IUPAC3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC1(CCN(CCC(=O)O)C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C12H21N3O4/c1-11(2,3)19-10(18)15(7-5-9(16)17)8-6-12(4)13-14-12/h5-8H2,1-4H3,(H,16,17)
InChIKeyUDILECUGLAKXRX-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.27
Rot. Bonds6

About 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 155021024) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID155021024
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC1(CCN(CCC(=O)O)C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C12H21N3O4/c1-11(2,3)19-10(18)15(7-5-9(16)17)8-6-12(4)13-14-12/h5-8H2,1-4H3,(H,16,17)
InChIKeyUDILECUGLAKXRX-UHFFFAOYSA-N
XLogP2.27
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
3-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118225036
10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]decanoic acid
CID 10718218
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11828789
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 155021024) is 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC1(CCN(CCC(=O)O)C(=O)OC(C)(C)C)N=N1.
What is the InChIKey of 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is UDILECUGLAKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-11(2,3)19-10(18)15(7-5-9(16)17)8-6-12(4)13-14-12/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyldiazirin-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 155021024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).