(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C18H22F3N3O10 — CID 164886365

IUPAC(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O8.C2HF3O2/c1-9(27-16(22)18-5-3-2-4-11(17)15(20)21)10-6-13-14(26-8-25-13)7-12(10)19(23)24;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21);(H,6,7)/t9?,11-;/m0./s1
InChIKeyPMNPVZYDZLZFTD-VLTGDTDDSA-N
MW497.38 g/mol
LogP2.33
Rot. Bonds9

About (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 164886365) has the molecular formula C18H22F3N3O10 and a molecular weight of 497.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID164886365
Molecular FormulaC18H22F3N3O10
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O8.C2HF3O2/c1-9(27-16(22)18-5-3-2-4-11(17)15(20)21)10-6-13-14(26-8-25-13)7-12(10)19(23)24;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21);(H,6,7)/t9?,11-;/m0./s1
InChIKeyPMNPVZYDZLZFTD-VLTGDTDDSA-N
XLogP2.33
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 164886365) is (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PMNPVZYDZLZFTD-VLTGDTDDSA-N. The full InChI is InChI=1S/C16H21N3O8.C2HF3O2/c1-9(27-16(22)18-5-3-2-4-11(17)15(20)21)10-6-13-14(26-8-25-13)7-12(10)19(23)24;3-2(4,5)1(6)7/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21);(H,6,7)/t9?,11-;/m0./s1.
What are the key properties of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164886365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).