ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate

C23H35N3O8 — CID 70411860

IUPACethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CCC(=O)NC(CO[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C23H35N3O8/c1-5-9-17-10-7-8-11-20(17)33-15-18(27)14-24-23(3,4)13-12-21(28)25-19(16-34-26(30)31)22(29)32-6-2/h5,7-8,10-11,18-19,24,27H,1,6,9,12-16H2,2-4H3,(H,25,28)
InChIKeyCDQUYZZKJZIXCX-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.56
Rot. Bonds17

About ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate

ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate (PubChem CID 70411860) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate
PubChem CID70411860
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Nameethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate
SMILESC=CCc1ccccc1OCC(O)CNC(C)(C)CCC(=O)NC(CO[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C23H35N3O8/c1-5-9-17-10-7-8-11-20(17)33-15-18(27)14-24-23(3,4)13-12-21(28)25-19(16-34-26(30)31)22(29)32-6-2/h5,7-8,10-11,18-19,24,27H,1,6,9,12-16H2,2-4H3,(H,25,28)
InChIKeyCDQUYZZKJZIXCX-UHFFFAOYSA-N
XLogP1.56
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate with MolForge

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Related Compounds

[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
CID 14210786
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 155566405
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
N-(4-methyl-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate?
The IUPAC name of ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate (CID 70411860) is ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate.
What is the SMILES notation for ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate?
The canonical SMILES for ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate is C=CCc1ccccc1OCC(O)CNC(C)(C)CCC(=O)NC(CO[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate?
The InChIKey is CDQUYZZKJZIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-5-9-17-10-7-8-11-20(17)33-15-18(27)14-24-23(3,4)13-12-21(28)25-19(16-34-26(30)31)22(29)32-6-2/h5,7-8,10-11,18-19,24,27H,1,6,9,12-16H2,2-4H3,(H,25,28).
What are the key properties of ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate?
ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate has a molecular weight of 481.55 g/mol, XLogP of 1.56, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-4-methylpentanoyl]amino]-3-nitrooxypropanoate is sourced from PubChem (CID 70411860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).