azido (2S)-2,6-diaminohexanoate

C6H13N5O2 — CID 57478534

IUPACazido (2S)-2,6-diaminohexanoate
SMILES[N-]=[N+]=NOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C6H13N5O2/c7-4-2-1-3-5(8)6(12)13-11-10-9/h5H,1-4,7-8H2/t5-/m0/s1
InChIKeyBUSBXCQGWOTHQY-YFKPBYRVSA-N
MW187.20 g/mol
LogP0.21
Rot. Bonds6

About azido (2S)-2,6-diaminohexanoate

azido (2S)-2,6-diaminohexanoate (PubChem CID 57478534) has the molecular formula C6H13N5O2 and a molecular weight of 187.20 g/mol. Its IUPAC name is azido (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Nameazido (2S)-2,6-diaminohexanoate
PubChem CID57478534
Molecular FormulaC6H13N5O2
Molecular Weight187.20 g/mol
Exact Mass187.11
IUPAC Nameazido (2S)-2,6-diaminohexanoate
SMILES[N-]=[N+]=NOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C6H13N5O2/c7-4-2-1-3-5(8)6(12)13-11-10-9/h5H,1-4,7-8H2/t5-/m0/s1
InChIKeyBUSBXCQGWOTHQY-YFKPBYRVSA-N
XLogP0.21
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.21
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
phosphono (2S)-2,6-diaminohexanoate
CID 57260798
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
nitroso 2,6-diaminohexaneperoxoate
CID 140572455
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
(2S)-2,6-diaminohexanoic acid;urea
CID 87191156
carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551

Frequently Asked Questions

What is the IUPAC name of azido (2S)-2,6-diaminohexanoate?
The IUPAC name of azido (2S)-2,6-diaminohexanoate (CID 57478534) is azido (2S)-2,6-diaminohexanoate.
What is the SMILES notation for azido (2S)-2,6-diaminohexanoate?
The canonical SMILES for azido (2S)-2,6-diaminohexanoate is [N-]=[N+]=NOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of azido (2S)-2,6-diaminohexanoate?
The InChIKey is BUSBXCQGWOTHQY-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13N5O2/c7-4-2-1-3-5(8)6(12)13-11-10-9/h5H,1-4,7-8H2/t5-/m0/s1.
What are the key properties of azido (2S)-2,6-diaminohexanoate?
azido (2S)-2,6-diaminohexanoate has a molecular weight of 187.20 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azido (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 57478534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).