methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate

C20H30N2O9 — CID 11282169

IUPACmethyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)COCCO[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C20H30N2O9/c1-15(2)21(19(24)14-29-10-11-31-22(26)27)12-17(23)13-30-18-7-4-16(5-8-18)6-9-20(25)28-3/h4-5,7-8,15,17,23H,6,9-14H2,1-3H3
InChIKeyPHVSKMGSRXTFJY-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.99
Rot. Bonds15

About methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate

methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate (PubChem CID 11282169) has the molecular formula C20H30N2O9 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
PubChem CID11282169
Molecular FormulaC20H30N2O9
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Namemethyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)COCCO[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C20H30N2O9/c1-15(2)21(19(24)14-29-10-11-31-22(26)27)12-17(23)13-30-18-7-4-16(5-8-18)6-9-20(25)28-3/h4-5,7-8,15,17,23H,6,9-14H2,1-3H3
InChIKeyPHVSKMGSRXTFJY-UHFFFAOYSA-N
XLogP0.99
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

methyl 3-[4-[3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013739
methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013724
methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
CID 71587371
[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
CID 89372559
2-[2-(dihydroxyamino)oxyethoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 89013807
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
CID 11202917
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
CID 70496026
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 23471070
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate (CID 11282169) is methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CN(C(=O)COCCO[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate?
The InChIKey is PHVSKMGSRXTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O9/c1-15(2)21(19(24)14-29-10-11-31-22(26)27)12-17(23)13-30-18-7-4-16(5-8-18)6-9-20(25)28-3/h4-5,7-8,15,17,23H,6,9-14H2,1-3H3.
What are the key properties of methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate?
methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate has a molecular weight of 442.47 g/mol, XLogP of 0.99, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate is sourced from PubChem (CID 11282169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).