[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C18H26N2O5 — CID 143538894

IUPAC[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(CCC(N)C(N)=O)cc1OC(=O)C(C)C
InChIInChI=1S/C18H26N2O5/c1-10(2)17(22)24-14-8-6-12(5-7-13(19)16(20)21)9-15(14)25-18(23)11(3)4/h6,8-11,13H,5,7,19H2,1-4H3,(H2,20,21)
InChIKeyFSOLUUVQVWCRSY-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.55
Rot. Bonds8

About [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 143538894) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID143538894
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(CCC(N)C(N)=O)cc1OC(=O)C(C)C
InChIInChI=1S/C18H26N2O5/c1-10(2)17(22)24-14-8-6-12(5-7-13(19)16(20)21)9-15(14)25-18(23)11(3)4/h6,8-11,13H,5,7,19H2,1-4H3,(H2,20,21)
InChIKeyFSOLUUVQVWCRSY-UHFFFAOYSA-N
XLogP1.55
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
bis([(2S)-1-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-oxopropan-2-yl]azanium);2,2,2-trifluoroacetate;chloride
CID 157057895

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 143538894) is [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(CCC(N)C(N)=O)cc1OC(=O)C(C)C.
What is the InChIKey of [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is FSOLUUVQVWCRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-10(2)17(22)24-14-8-6-12(5-7-13(19)16(20)21)9-15(14)25-18(23)11(3)4/h6,8-11,13H,5,7,19H2,1-4H3,(H2,20,21).
What are the key properties of [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 143538894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).