2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C15H28N4O5 — CID 168833005

IUPAC2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCOCCCCN=[N+]=[N-])CC(=O)O
InChIInChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)19(12-13(20)21)9-5-7-11-23-10-6-4-8-17-18-16/h4-12H2,1-3H3,(H,20,21)
InChIKeyLMYRPWWOANKVGB-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.20
Rot. Bonds12

About 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 168833005) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID168833005
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Name2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCOCCCCN=[N+]=[N-])CC(=O)O
InChIInChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)19(12-13(20)21)9-5-7-11-23-10-6-4-8-17-18-16/h4-12H2,1-3H3,(H,20,21)
InChIKeyLMYRPWWOANKVGB-UHFFFAOYSA-N
XLogP3.20
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
CID 162489554
tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
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
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126480426
methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 162489373
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
tert-butyl 2-[2-[2-[2-(6-azidohexoxy)ethoxy]ethoxy]ethoxy]acetate
CID 135390378
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 162489603
methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 162489611
2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 158429079
6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
CID 138694284
2-(6-azidohexoxymethyl)-2-methylpropane-1,3-diol
CID 102452687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 168833005) is 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCCCOCCCCN=[N+]=[N-])CC(=O)O.
What is the InChIKey of 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is LMYRPWWOANKVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-15(2,3)24-14(22)19(12-13(20)21)9-5-7-11-23-10-6-4-8-17-18-16/h4-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 344.41 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 168833005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).