(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid

C9H17N5O5 — CID 141454494

IUPAC(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NCCOOC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O5/c10-7(8(15)16)3-1-2-4-12-9(17)19-18-6-5-13-14-11/h7H,1-6,10H2,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyGTRCFEDVFVYECH-ZETCQYMHSA-N
MW275.27 g/mol
LogP0.54
Rot. Bonds10

About (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid

(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid (PubChem CID 141454494) has the molecular formula C9H17N5O5 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
PubChem CID141454494
Molecular FormulaC9H17N5O5
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
SMILES[N-]=[N+]=NCCOOC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O5/c10-7(8(15)16)3-1-2-4-12-9(17)19-18-6-5-13-14-11/h7H,1-6,10H2,(H,12,17)(H,15,16)/t7-/m0/s1
InChIKeyGTRCFEDVFVYECH-ZETCQYMHSA-N
XLogP0.54
TPSA159.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 131740374
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
[1-amino-5-(2-azidoethoxycarbonylamino)pentyl] formate
CID 122607485
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
CID 90390462
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CID 89499050
2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
CID 167653306
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid (CID 141454494) is (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid is [N-]=[N+]=NCCOOC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid?
The InChIKey is GTRCFEDVFVYECH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N5O5/c10-7(8(15)16)3-1-2-4-12-9(17)19-18-6-5-13-14-11/h7H,1-6,10H2,(H,12,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid?
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid has a molecular weight of 275.27 g/mol, XLogP of 0.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 141454494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).