[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate

C18H24N2O4 — CID 100765356

IUPAC[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
SMILESCCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C18H24N2O4/c1-5-9-18(4,23-10-6-2)17(22)20-16-8-7-15(24-13(3)21)11-14(16)12-19/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1
InChIKeyZQAPGNVSPYGVMW-SFHVURJKSA-N
MW332.40 g/mol
LogP3.41
Rot. Bonds8

About [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate

[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate (PubChem CID 100765356) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
PubChem CID100765356
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
SMILESCCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N
InChIInChI=1S/C18H24N2O4/c1-5-9-18(4,23-10-6-2)17(22)20-16-8-7-15(24-13(3)21)11-14(16)12-19/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1
InChIKeyZQAPGNVSPYGVMW-SFHVURJKSA-N
XLogP3.41
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
CID 133205364
(2R)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 100765993
[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
CID 133205500
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
CID 133205403
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555
(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxybutanamide
CID 133204049
[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
CID 100763613

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate (CID 100765356) is [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate is CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N.
What is the InChIKey of [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate?
The InChIKey is ZQAPGNVSPYGVMW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-9-18(4,23-10-6-2)17(22)20-16-8-7-15(24-13(3)21)11-14(16)12-19/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,22)/t18-/m0/s1.
What are the key properties of [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate?
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate has a molecular weight of 332.40 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100765356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).