tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate

C14H29N5O2 — CID 176583516

IUPACtert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate
SMILESCC(C)(C)N[C@@H](CCNCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H29N5O2/c1-13(2,3)18-11(12(20)21-14(4,5)6)7-8-16-9-10-17-19-15/h11,16,18H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyCERJVQWTTKFKHH-NSHDSACASA-N
MW299.42 g/mol
LogP2.37
Rot. Bonds8

About tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate

tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate (PubChem CID 176583516) has the molecular formula C14H29N5O2 and a molecular weight of 299.42 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate
PubChem CID176583516
Molecular FormulaC14H29N5O2
Molecular Weight299.42 g/mol
Exact Mass299.23
IUPAC Nametert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate
SMILESCC(C)(C)N[C@@H](CCNCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H29N5O2/c1-13(2,3)18-11(12(20)21-14(4,5)6)7-8-16-9-10-17-19-15/h11,16,18H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyCERJVQWTTKFKHH-NSHDSACASA-N
XLogP2.37
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
methyl 2-(2-azidoethylamino)-4,4-dimethylpentanoate
CID 66191015
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate
CID 162230158
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
CID 175464018
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate?
The IUPAC name of tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate (CID 176583516) is tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate is CC(C)(C)N[C@@H](CCNCCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate?
The InChIKey is CERJVQWTTKFKHH-NSHDSACASA-N. The full InChI is InChI=1S/C14H29N5O2/c1-13(2,3)18-11(12(20)21-14(4,5)6)7-8-16-9-10-17-19-15/h11,16,18H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate?
tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate has a molecular weight of 299.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate is sourced from PubChem (CID 176583516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).