5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid

C18H24N2O9 — CID 10341588

IUPAC5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C18H24N2O9/c1-12(2)6-14(8-16(21)22)9-19-18(24)28-11-27-17(23)15-5-3-4-13(7-15)10-29-20(25)26/h3-5,7,12,14H,6,8-11H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyIFQYNARJSHUAOQ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.37
Rot. Bonds12

About 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid

5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid (PubChem CID 10341588) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
PubChem CID10341588
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C18H24N2O9/c1-12(2)6-14(8-16(21)22)9-19-18(24)28-11-27-17(23)15-5-3-4-13(7-15)10-29-20(25)26/h3-5,7,12,14H,6,8-11H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyIFQYNARJSHUAOQ-UHFFFAOYSA-N
XLogP2.37
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid
CID 68783492
2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid
CID 91172214
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(3,5-dihydroxy-2-methyl-4-oxocyclopenten-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 141234355
(3S)-3-[[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]methyl]-5-methylhexanoic acid;methanesulfonic acid
CID 160724673
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid (CID 10341588) is 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid is CC(C)CC(CNC(=O)OCOC(=O)c1cccc(CO[N+](=O)[O-])c1)CC(=O)O.
What is the InChIKey of 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid?
The InChIKey is IFQYNARJSHUAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-12(2)6-14(8-16(21)22)9-19-18(24)28-11-27-17(23)15-5-3-4-13(7-15)10-29-20(25)26/h3-5,7,12,14H,6,8-11H2,1-2H3,(H,19,24)(H,21,22).
What are the key properties of 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid?
5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid has a molecular weight of 412.40 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 10341588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).