methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate

C17H22N2O4 — CID 78771684

IUPACmethyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(C)Oc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-5-11(2)15(17(21)22-4)19-16(20)12(3)23-14-8-6-13(10-18)7-9-14/h6-9,11-12,15H,5H2,1-4H3,(H,19,20)
InChIKeyCKZMHRSZBGIWAX-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.03
Rot. Bonds7

About methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate

methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate (PubChem CID 78771684) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate
PubChem CID78771684
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(C)Oc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-5-11(2)15(17(21)22-4)19-16(20)12(3)23-14-8-6-13(10-18)7-9-14/h6-9,11-12,15H,5H2,1-4H3,(H,19,20)
InChIKeyCKZMHRSZBGIWAX-UHFFFAOYSA-N
XLogP2.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500
(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136472
2-(4-cyanophenoxy)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315312
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-2-methylpropanoate
CID 43074352
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
N'-[2-(4-cyanophenoxy)propanoyl]-4-ethylbenzohydrazide
CID 78780605
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate (CID 78771684) is methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)C(C)Oc1ccc(C#N)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate?
The InChIKey is CKZMHRSZBGIWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-11(2)15(17(21)22-4)19-16(20)12(3)23-14-8-6-13(10-18)7-9-14/h6-9,11-12,15H,5H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate?
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate has a molecular weight of 318.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-cyanophenoxy)propanoylamino]-3-methylpentanoate is sourced from PubChem (CID 78771684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).