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

C16H21N3O8 — CID 66826975

IUPAC(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid
SMILESCC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H21N3O8/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/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21)/t9?,11-/m0/s1
InChIKeyZXXFKVZFDGUTQW-UMJHXOGRSA-N
MW383.36 g/mol
LogP1.69
Rot. Bonds9

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

(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid (PubChem CID 66826975) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid
PubChem CID66826975
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid
SMILESCC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H21N3O8/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/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21)/t9?,11-/m0/s1
InChIKeyZXXFKVZFDGUTQW-UMJHXOGRSA-N
XLogP1.69
TPSA163.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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?
The IUPAC name of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid (CID 66826975) is (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid is CC(OC(=O)NCCCC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid?
The InChIKey is ZXXFKVZFDGUTQW-UMJHXOGRSA-N. The full InChI is InChI=1S/C16H21N3O8/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/h6-7,9,11H,2-5,8,17H2,1H3,(H,18,22)(H,20,21)/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?
(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid has a molecular weight of 383.36 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 66826975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).