methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate

C19H30N2O9 — CID 89013724

IUPACmethyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)COCON(O)O)C(C)C)cc1
InChIInChI=1S/C19H30N2O9/c1-14(2)20(18(23)12-28-13-30-21(25)26)10-16(22)11-29-17-7-4-15(5-8-17)6-9-19(24)27-3/h4-5,7-8,14,16,22,25-26H,6,9-13H2,1-3H3
InChIKeyGQJNWBQLWKDAIG-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.75
Rot. Bonds14

About methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate

methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate (PubChem CID 89013724) has the molecular formula C19H30N2O9 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
PubChem CID89013724
Molecular FormulaC19H30N2O9
Molecular Weight430.45 g/mol
Exact Mass430.20
IUPAC Namemethyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)COCON(O)O)C(C)C)cc1
InChIInChI=1S/C19H30N2O9/c1-14(2)20(18(23)12-28-13-30-21(25)26)10-16(22)11-29-17-7-4-15(5-8-17)6-9-19(24)27-3/h4-5,7-8,14,16,22,25-26H,6,9-13H2,1-3H3
InChIKeyGQJNWBQLWKDAIG-UHFFFAOYSA-N
XLogP0.75
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate with MolForge

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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-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
CID 11282169
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-(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
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
CID 89372559
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
CID 70496026
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate (CID 89013724) is methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CN(C(=O)COCON(O)O)C(C)C)cc1.
What is the InChIKey of methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate?
The InChIKey is GQJNWBQLWKDAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O9/c1-14(2)20(18(23)12-28-13-30-21(25)26)10-16(22)11-29-17-7-4-15(5-8-17)6-9-19(24)27-3/h4-5,7-8,14,16,22,25-26H,6,9-13H2,1-3H3.
What are the key properties of methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate?
methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate has a molecular weight of 430.45 g/mol, XLogP of 0.75, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate is sourced from PubChem (CID 89013724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).