6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid

C19H25N3O10 — CID 102387243

IUPAC6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid
SMILESCC(COC(=O)NC(NCCCCCC(=O)O)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H25N3O10/c1-11(12-7-14-15(32-10-31-14)8-13(12)22(28)29)9-30-19(27)21-17(18(25)26)20-6-4-2-3-5-16(23)24/h7-8,11,17,20H,2-6,9-10H2,1H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyVMLCNENCLQTOTD-UHFFFAOYSA-N
MW455.42 g/mol
LogP1.80
Rot. Bonds13

About 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid

6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid (PubChem CID 102387243) has the molecular formula C19H25N3O10 and a molecular weight of 455.42 g/mol. Its IUPAC name is 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid
PubChem CID102387243
Molecular FormulaC19H25N3O10
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC Name6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid
SMILESCC(COC(=O)NC(NCCCCCC(=O)O)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H25N3O10/c1-11(12-7-14-15(32-10-31-14)8-13(12)22(28)29)9-30-19(27)21-17(18(25)26)20-6-4-2-3-5-16(23)24/h7-8,11,17,20H,2-6,9-10H2,1H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyVMLCNENCLQTOTD-UHFFFAOYSA-N
XLogP1.80
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid
CID 66826975
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
CID 175359466
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
CID 175359467
(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 164886365
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088

Frequently Asked Questions

What is the IUPAC name of 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid?
The IUPAC name of 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid (CID 102387243) is 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid?
The canonical SMILES for 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid is CC(COC(=O)NC(NCCCCCC(=O)O)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid?
The InChIKey is VMLCNENCLQTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O10/c1-11(12-7-14-15(32-10-31-14)8-13(12)22(28)29)9-30-19(27)21-17(18(25)26)20-6-4-2-3-5-16(23)24/h7-8,11,17,20H,2-6,9-10H2,1H3,(H,21,27)(H,23,24)(H,25,26).
What are the key properties of 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid?
6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid has a molecular weight of 455.42 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[carboxy-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]methyl]amino]hexanoic acid is sourced from PubChem (CID 102387243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).