2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C18H30N2O11 — CID 53371621

IUPAC2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCOC[C@@H](COCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1)O[N+](=O)[O-]
InChIInChI=1S/C18H30N2O11/c1-13(29-16(23)11-28-10-14(9-27-2)31-20(25)26)30-17(24)19-12-18(8-15(21)22)6-4-3-5-7-18/h13-14H,3-12H2,1-2H3,(H,19,24)(H,21,22)/t13?,14-/m0/s1
InChIKeyMERYPRUVXHHVIL-KZUDCZAMSA-N
MW450.44 g/mol
LogP1.27
Rot. Bonds14

About 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 53371621) has the molecular formula C18H30N2O11 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID53371621
Molecular FormulaC18H30N2O11
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCOC[C@@H](COCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1)O[N+](=O)[O-]
InChIInChI=1S/C18H30N2O11/c1-13(29-16(23)11-28-10-14(9-27-2)31-20(25)26)30-17(24)19-12-18(8-15(21)22)6-4-3-5-7-18/h13-14H,3-12H2,1-2H3,(H,19,24)(H,21,22)/t13?,14-/m0/s1
InChIKeyMERYPRUVXHHVIL-KZUDCZAMSA-N
XLogP1.27
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
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CID 10132201
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
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CID 90049732
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 53371621) is 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is COC[C@@H](COCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1)O[N+](=O)[O-].
What is the InChIKey of 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is MERYPRUVXHHVIL-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H30N2O11/c1-13(29-16(23)11-28-10-14(9-27-2)31-20(25)26)30-17(24)19-12-18(8-15(21)22)6-4-3-5-7-18/h13-14H,3-12H2,1-2H3,(H,19,24)(H,21,22)/t13?,14-/m0/s1.
What are the key properties of 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 450.44 g/mol, XLogP of 1.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53371621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).