2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid

C13H25N5O4 — CID 162489554

IUPAC2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
SMILESCN(CCN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H25N5O4/c1-13(2,3)22-12(21)18(7-5-6-15-16-14)9-8-17(4)10-11(19)20/h5-10H2,1-4H3,(H,19,20)
InChIKeyCFGVFHWQJTUUFL-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.94
Rot. Bonds9

About 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid

2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid (PubChem CID 162489554) has the molecular formula C13H25N5O4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
PubChem CID162489554
Molecular FormulaC13H25N5O4
Molecular Weight315.37 g/mol
Exact Mass315.19
IUPAC Name2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
SMILESCN(CCN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H25N5O4/c1-13(2,3)22-12(21)18(7-5-6-15-16-14)9-8-17(4)10-11(19)20/h5-10H2,1-4H3,(H,19,20)
InChIKeyCFGVFHWQJTUUFL-UHFFFAOYSA-N
XLogP1.94
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.94
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-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
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
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 162489603
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 162489373
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
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
2-[azidomethyl(methyl)amino]acetic acid
CID 90268754
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 162489611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid (CID 162489554) is 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid is CN(CCN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid?
The InChIKey is CFGVFHWQJTUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O4/c1-13(2,3)22-12(21)18(7-5-6-15-16-14)9-8-17(4)10-11(19)20/h5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid?
2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 162489554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).