(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid

C11H18F3N5O6 — CID 131740374

IUPAC(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[N-]=[N+]=NCCOC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O4.C2HF3O2/c10-7(8(15)16)3-1-2-4-12-9(17)18-6-5-13-14-11;3-2(4,5)1(6)7/h7H,1-6,10H2,(H,12,17)(H,15,16);(H,6,7)/t7-;/m0./s1
InChIKeyVUKQETVFOYYZFW-FJXQXJEOSA-N
MW373.29 g/mol
LogP1.24
Rot. Bonds9

About (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131740374) has the molecular formula C11H18F3N5O6 and a molecular weight of 373.29 g/mol. Its IUPAC name is (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131740374
Molecular FormulaC11H18F3N5O6
Molecular Weight373.29 g/mol
Exact Mass373.12
IUPAC Name(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[N-]=[N+]=NCCOC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O4.C2HF3O2/c10-7(8(15)16)3-1-2-4-12-9(17)18-6-5-13-14-11;3-2(4,5)1(6)7/h7H,1-6,10H2,(H,12,17)(H,15,16);(H,6,7)/t7-;/m0./s1
InChIKeyVUKQETVFOYYZFW-FJXQXJEOSA-N
XLogP1.24
TPSA187.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 51.24
H-Bond Donors ≤ 54
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
CID 90390462
[1-amino-5-(2-azidoethoxycarbonylamino)pentyl] formate
CID 122607485
2-azidoethyl N-[(5S)-5-acetamido-6-oxoheptyl]carbamate
CID 167653306
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
2-amino-6-(2-trimethylsilylethoxycarbonylamino)hexanoic acid
CID 87631740
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
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
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid (CID 131740374) is (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[N-]=[N+]=NCCOC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VUKQETVFOYYZFW-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17N5O4.C2HF3O2/c10-7(8(15)16)3-1-2-4-12-9(17)18-6-5-13-14-11;3-2(4,5)1(6)7/h7H,1-6,10H2,(H,12,17)(H,15,16);(H,6,7)/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 373.29 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(2-azidoethoxycarbonylamino)hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131740374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).