methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate

C9H17N5O3 — CID 118655343

IUPACmethyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C9H17N5O3/c1-17-9(16)7(10)4-2-3-5-12-8(15)6-13-14-11/h7H,2-6,10H2,1H3,(H,12,15)/t7-/m0/s1
InChIKeyIKYZTZLRNVNGFI-ZETCQYMHSA-N
MW243.27 g/mol
LogP0.08
Rot. Bonds8

About methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate

methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate (PubChem CID 118655343) has the molecular formula C9H17N5O3 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
PubChem CID118655343
Molecular FormulaC9H17N5O3
Molecular Weight243.27 g/mol
Exact Mass243.13
IUPAC Namemethyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C9H17N5O3/c1-17-9(16)7(10)4-2-3-5-12-8(15)6-13-14-11/h7H,2-6,10H2,1H3,(H,12,15)/t7-/m0/s1
InChIKeyIKYZTZLRNVNGFI-ZETCQYMHSA-N
XLogP0.08
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.08
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

2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
2-azido-N-octylacetamide
CID 91620085
methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate
CID 132968892
methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
CID 10420982
N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
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
2-azido-N-methoxyacetamide
CID 150686867
[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 90010411
6-[(2-azidoacetyl)amino]hexyl methyl phosphate
CID 59620616
N-(2-acetamidoethyl)-2-azidoacetamide
CID 61374382

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate (CID 118655343) is methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate is COC(=O)[C@@H](N)CCCCNC(=O)CN=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate?
The InChIKey is IKYZTZLRNVNGFI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N5O3/c1-17-9(16)7(10)4-2-3-5-12-8(15)6-13-14-11/h7H,2-6,10H2,1H3,(H,12,15)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate?
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate has a molecular weight of 243.27 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate is sourced from PubChem (CID 118655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).