3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid

C18H24N2O9 — CID 68783492

IUPAC3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)[C@H](N)C(=O)OCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O9/c1-11(2)7-14(8-15(21)22)16(19)18(24)28-10-27-17(23)13-5-3-12(4-6-13)9-29-20(25)26/h3-6,11,14,16H,7-10,19H2,1-2H3,(H,21,22)/t14?,16-/m0/s1
InChIKeyQDZODGLTTBAJEM-WMCAAGNKSA-N
MW412.40 g/mol
LogP1.52
Rot. Bonds12

About 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid

3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid (PubChem CID 68783492) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid
PubChem CID68783492
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)[C@H](N)C(=O)OCOC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O9/c1-11(2)7-14(8-15(21)22)16(19)18(24)28-10-27-17(23)13-5-3-12(4-6-13)9-29-20(25)26/h3-6,11,14,16H,7-10,19H2,1-2H3,(H,21,22)/t14?,16-/m0/s1
InChIKeyQDZODGLTTBAJEM-WMCAAGNKSA-N
XLogP1.52
TPSA168.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
CID 10341588
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
(4-acetylphenyl)methyl nitrate
CID 58158806
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid
CID 146167579
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
silver;carbanide;4-ethylbenzoic acid;molecular iodine;nitric acid;4-(nitrooxymethyl)benzoic acid;silver;hydroiodide
CID 162098408
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
acetyloxymethyl 4-nitrobenzoate
CID 141015778
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid (CID 68783492) is 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)[C@H](N)C(=O)OCOC(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid?
The InChIKey is QDZODGLTTBAJEM-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-11(2)7-14(8-15(21)22)16(19)18(24)28-10-27-17(23)13-5-3-12(4-6-13)9-29-20(25)26/h3-6,11,14,16H,7-10,19H2,1-2H3,(H,21,22)/t14?,16-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid?
3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid has a molecular weight of 412.40 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-[[4-(nitrooxymethyl)benzoyl]oxymethoxy]-2-oxoethyl]-5-methylhexanoic acid is sourced from PubChem (CID 68783492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).